2-anilino-2-[4-(trifluoromethyl)phenyl]propanoic acid

C16H14F3NO2 — CID 59200563

IUPAC2-anilino-2-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(Nc1ccccc1)(C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO2/c1-15(14(21)22,20-13-5-3-2-4-6-13)11-7-9-12(10-8-11)16(17,18)19/h2-10,20H,1H3,(H,21,22)
InChIKeyXSCMLYNOMRMODU-UHFFFAOYSA-N
MW309.29 g/mol
LogP4.12
Rot. Bonds4

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

2-anilino-2-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 59200563) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is 2-anilino-2-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-anilino-2-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID59200563
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name2-anilino-2-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(Nc1ccccc1)(C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO2/c1-15(14(21)22,20-13-5-3-2-4-6-13)11-7-9-12(10-8-11)16(17,18)19/h2-10,20H,1H3,(H,21,22)
InChIKeyXSCMLYNOMRMODU-UHFFFAOYSA-N
XLogP4.12
TPSA49.33 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 ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-2-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-anilino-2-[4-(trifluoromethyl)phenyl]propanoic acid (CID 59200563) is 2-anilino-2-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-anilino-2-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-anilino-2-[4-(trifluoromethyl)phenyl]propanoic acid is CC(Nc1ccccc1)(C(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-anilino-2-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is XSCMLYNOMRMODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2/c1-15(14(21)22,20-13-5-3-2-4-6-13)11-7-9-12(10-8-11)16(17,18)19/h2-10,20H,1H3,(H,21,22).
What are the key properties of 2-anilino-2-[4-(trifluoromethyl)phenyl]propanoic acid?
2-anilino-2-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 309.29 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-2-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 59200563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).