Home > Compound List > Compound details
1334500-05-8 molecular structure
click picture or here to close

methyl 4-(4-aminophenyl)-2-fluorobenzoate

ChemBase ID: 290676
Molecular Formular: C14H12FNO2
Molecular Mass: 245.2489832
Monoisotopic Mass: 245.08520685
SMILES and InChIs

SMILES:
O=C(c1ccc(c2ccc(N)cc2)cc1F)OC
Canonical SMILES:
COC(=O)c1ccc(cc1F)c1ccc(cc1)N
InChI:
InChI=1S/C14H12FNO2/c1-18-14(17)12-7-4-10(8-13(12)15)9-2-5-11(16)6-3-9/h2-8H,16H2,1H3
InChIKey:
XQXNCOKBZNIVJA-UHFFFAOYSA-N

Cite this record

CBID:290676 http://www.chembase.cn/molecule-290676.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(4-aminophenyl)-2-fluorobenzoate
IUPAC Traditional name
methyl 4-(4-aminophenyl)-2-fluorobenzoate
Synonyms
Methyl 4'-amino-3-fluoro-[1,1'-biphenyl]-4-carboxylate
CAS Number
1334500-05-8
PubChem SID
180676207
PubChem CID
54758772

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229971 Please log in.
Data Source Data ID
PubChem 54758772 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9325535  LogD (pH = 7.4) 2.9376585 
Log P 2.937724  Molar Refractivity 68.1363 cm3
Polarizability 26.476326 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% 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