methyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate

C17H16F3NO2 — CID 170883863

IUPACmethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO2/c1-23-16(22)15(21)10-11-6-8-12(9-7-11)13-4-2-3-5-14(13)17(18,19)20/h2-9,15H,10,21H2,1H3
InChIKeyVRDOBJWCJNAWJW-UHFFFAOYSA-N
MW323.31 g/mol
LogP3.42
Rot. Bonds4

About methyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate

methyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate (PubChem CID 170883863) has the molecular formula C17H16F3NO2 and a molecular weight of 323.31 g/mol. Its IUPAC name is methyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate
PubChem CID170883863
Molecular FormulaC17H16F3NO2
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Namemethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO2/c1-23-16(22)15(21)10-11-6-8-12(9-7-11)13-4-2-3-5-14(13)17(18,19)20/h2-9,15H,10,21H2,1H3
InChIKeyVRDOBJWCJNAWJW-UHFFFAOYSA-N
XLogP3.42
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate
CID 170885356
methyl 2-amino-3-[4-(2-chlorophenyl)phenyl]propanoate
CID 90923119
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate
CID 95931969
methyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 171238216
methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66719586
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
(2S)-2-amino-3-[4-phenyl-3-(trifluoromethyl)phenyl]-N-propan-2-ylpropanamide
CID 126622264
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate?
The IUPAC name of methyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate (CID 170883863) is methyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate is COC(=O)C(N)Cc1ccc(-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of methyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate?
The InChIKey is VRDOBJWCJNAWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2/c1-23-16(22)15(21)10-11-6-8-12(9-7-11)13-4-2-3-5-14(13)17(18,19)20/h2-9,15H,10,21H2,1H3.
What are the key properties of methyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate?
methyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate has a molecular weight of 323.31 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate is sourced from PubChem (CID 170883863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).