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

C16H14F3NO2 — CID 83950622

IUPAC2-(4-aminophenyl)-3-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESNc1ccc(C(Cc2ccccc2C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C16H14F3NO2/c17-16(18,19)14-4-2-1-3-11(14)9-13(15(21)22)10-5-7-12(20)8-6-10/h1-8,13H,9,20H2,(H,21,22)
InChIKeyMHUIOBNPBCZVEE-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.70
Rot. Bonds4

About 2-(4-aminophenyl)-3-[2-(trifluoromethyl)phenyl]propanoic acid

2-(4-aminophenyl)-3-[2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 83950622) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is 2-(4-aminophenyl)-3-[2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(4-aminophenyl)-3-[2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID83950622
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name2-(4-aminophenyl)-3-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESNc1ccc(C(Cc2ccccc2C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C16H14F3NO2/c17-16(18,19)14-4-2-1-3-11(14)9-13(15(21)22)10-5-7-12(20)8-6-10/h1-8,13H,9,20H2,(H,21,22)
InChIKeyMHUIOBNPBCZVEE-UHFFFAOYSA-N
XLogP3.70
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-3-(2-methoxyphenyl)propanoic acid
CID 82026703
3-fluoro-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 175735920
2-(4-aminophenyl)-3-(2-propoxyphenyl)propanoic acid
CID 83954423
2-(4-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 10498178
1-phenyl-2-[2-(trifluoromethyl)phenyl]ethanol
CID 25233734
4-amino-5-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 62962954
2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 69270720
(2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 95475888
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
1-[2-(trifluoromethyl)phenyl]butane-2,3-diol
CID 175401448
2-amino-3-[2-(trifluoromethyl)phenyl]propane-1,1-diol
CID 135188548
2-fluoro-3-[2-(trifluoromethyl)phenyl]propanal
CID 105475140

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-(4-aminophenyl)-3-[2-(trifluoromethyl)phenyl]propanoic acid (CID 83950622) is 2-(4-aminophenyl)-3-[2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-(4-aminophenyl)-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-(4-aminophenyl)-3-[2-(trifluoromethyl)phenyl]propanoic acid is Nc1ccc(C(Cc2ccccc2C(F)(F)F)C(=O)O)cc1.
What is the InChIKey of 2-(4-aminophenyl)-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is MHUIOBNPBCZVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2/c17-16(18,19)14-4-2-1-3-11(14)9-13(15(21)22)10-5-7-12(20)8-6-10/h1-8,13H,9,20H2,(H,21,22).
What are the key properties of 2-(4-aminophenyl)-3-[2-(trifluoromethyl)phenyl]propanoic acid?
2-(4-aminophenyl)-3-[2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 309.29 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-3-[2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 83950622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).