2-(2-cyano-4-fluoroanilino)-3,3,3-trifluoro-2-methylpropanoic acid

C11H8F4N2O2 — CID 79798626

IUPAC2-(2-cyano-4-fluoroanilino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(Nc1ccc(F)cc1C#N)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H8F4N2O2/c1-10(9(18)19,11(13,14)15)17-8-3-2-7(12)4-6(8)5-16/h2-4,17H,1H3,(H,18,19)
InChIKeyMWRITHPECICVKP-UHFFFAOYSA-N
MW276.19 g/mol
LogP2.51
Rot. Bonds3

About 2-(2-cyano-4-fluoroanilino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(2-cyano-4-fluoroanilino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79798626) has the molecular formula C11H8F4N2O2 and a molecular weight of 276.19 g/mol. Its IUPAC name is 2-(2-cyano-4-fluoroanilino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-cyano-4-fluoroanilino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79798626
Molecular FormulaC11H8F4N2O2
Molecular Weight276.19 g/mol
Exact Mass276.05
IUPAC Name2-(2-cyano-4-fluoroanilino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(Nc1ccc(F)cc1C#N)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H8F4N2O2/c1-10(9(18)19,11(13,14)15)17-8-3-2-7(12)4-6(8)5-16/h2-4,17H,1H3,(H,18,19)
InChIKeyMWRITHPECICVKP-UHFFFAOYSA-N
XLogP2.51
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-cyano-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798363
3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 82015353
2-[2-cyano-4-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 61264554
N-(2-cyano-4-fluorophenyl)-3,3-dimethylbutanamide
CID 79953681
4-(2-cyano-4-fluoroanilino)-3-methylbenzoic acid
CID 82015745
2-[(2-cyano-4-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 82683480
N-(2-cyano-4-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309883
N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819
N-(2-cyano-4-fluorophenyl)-2,2,3,3-tetrafluoropropanamide
CID 103739884
N-(2-cyano-4-fluorophenyl)-2-(ethylamino)-2-methylpropanamide
CID 82016198
4-amino-N-(2-cyano-4-fluorophenyl)-4-methylpentanamide
CID 82015813
1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115577068

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-4-fluoroanilino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(2-cyano-4-fluoroanilino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79798626) is 2-(2-cyano-4-fluoroanilino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-cyano-4-fluoroanilino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(2-cyano-4-fluoroanilino)-3,3,3-trifluoro-2-methylpropanoic acid is CC(Nc1ccc(F)cc1C#N)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(2-cyano-4-fluoroanilino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is MWRITHPECICVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4N2O2/c1-10(9(18)19,11(13,14)15)17-8-3-2-7(12)4-6(8)5-16/h2-4,17H,1H3,(H,18,19).
What are the key properties of 2-(2-cyano-4-fluoroanilino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(2-cyano-4-fluoroanilino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 276.19 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-4-fluoroanilino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79798626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).