Home > Compound List > Compound details
3832-75-5 molecular structure
click picture or here to close

(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid

ChemBase ID: 97397
Molecular Formular: C10H10F3NO2
Molecular Mass: 233.1871096
Monoisotopic Mass: 233.06636323
SMILES and InChIs

SMILES:
OC(=O)[C@H](Cc1ccc(cc1)C(F)(F)F)N
Canonical SMILES:
N[C@H](C(=O)O)Cc1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1
InChIKey:
CRFFPDBJLGAGQL-QMMMGPOBSA-N

Cite this record

CBID:97397 http://www.chembase.cn/molecule-97397.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid
Synonyms
(2R)-2-Amino-3-[4-(trifluoromethyl)phenyl]propanoic acid
4-(Trifluoromethyl)-D-phenyalanine
4-(Trifluoromethyl)-L-phenylalanine
(2S)-2-Amino-3-[4-(trifluoromethyl)phenyl]propanoic acid
4-(Trifluoromethyl)-L-phenylalanine 97%
(S)-2-Amino-3-[4-(trifluoromethyl)phenyl]propionic acid
4-(Trifluoromethyl)-L-phenylalanine
H-Phe(4-CF3)-OH
4-Trifluoromethyl-L-phenylalanine
(S)-2-氨基-3-[4-(三氟甲基)苯基]丙酸
4-(三氟甲基)-L-苯基丙氨酸
4-三氟甲基-L-苯基丙氨酸
CAS Number
3832-75-5
114926-38-4
114872-99-0
MDL Number
MFCD00044946
MFCD01860876
Beilstein Number
5747857
PubChem SID
162084005
24889747
PubChem CID
2761501

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8567271  H Acceptors
H Donor LogD (pH = 5.5) -0.3070563 
LogD (pH = 7.4) -0.31064627  Log P -0.3071019 
Molar Refractivity 51.09 cm3 Polarizability 19.134409 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H10F3NO2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle