Home > Compound List > Compound details
14464-67-6 molecular structure
click picture or here to close

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

ChemBase ID: 100182
Molecular Formular: C10H10F3NO2
Molecular Mass: 233.1871096
Monoisotopic Mass: 233.06636323
SMILES and InChIs

SMILES:
N[C@@H](C(=O)O)Cc1cc(ccc1)C(F)(F)F
Canonical SMILES:
OC(=O)[C@@H](Cc1cccc(c1)C(F)(F)F)N
InChI:
InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-2-6(4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m1/s1
InChIKey:
BURBNIPKSRJAIQ-MRVPVSSYSA-N

Cite this record

CBID:100182 http://www.chembase.cn/molecule-100182.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid
IUPAC Traditional name
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid
Synonyms
(2R)-2-Amino-3-[3-(trifluoromethyl)phenyl]propanoic acid
3-(Trifluoromethyl)-D-phenylalanine
D-3-TRIFLUOROMETHYLPHENYLALANINE
H-D-Phe(3-CF3)-OH
(R)-2-Amino-3-[3-(trifluoromethyl)phenyl]propionic acid
3-(Trifluoromethyl)-D-phenylalanine
(R)-2-氨基-3-[3-(三氟甲基)苯基]丙酸
3-(三氟甲基)-D-苯基丙氨酸
CAS Number
14464-67-6
MDL Number
MFCD01860875
Beilstein Number
5048167
PubChem SID
24886922
162086350
PubChem CID
7005132

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8573542  H Acceptors
H Donor LogD (pH = 5.5) -0.30705118 
LogD (pH = 7.4) -0.31077167  Log P -0.30710033 
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
≥96.0% (HPLC) expand Show data source
97% 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