2-(2-chloro-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid

C11H8ClF3N2O2 — CID 79799180

IUPAC2-(2-chloro-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(Nc1ccc(C#N)cc1Cl)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H8ClF3N2O2/c1-10(9(18)19,11(13,14)15)17-8-3-2-6(5-16)4-7(8)12/h2-4,17H,1H3,(H,18,19)
InChIKeySEJURDRTOVKBMW-UHFFFAOYSA-N
MW292.64 g/mol
LogP3.03
Rot. Bonds3

About 2-(2-chloro-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(2-chloro-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79799180) has the molecular formula C11H8ClF3N2O2 and a molecular weight of 292.64 g/mol. Its IUPAC name is 2-(2-chloro-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-chloro-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79799180
Molecular FormulaC11H8ClF3N2O2
Molecular Weight292.64 g/mol
Exact Mass292.02
IUPAC Name2-(2-chloro-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(Nc1ccc(C#N)cc1Cl)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H8ClF3N2O2/c1-10(9(18)19,11(13,14)15)17-8-3-2-6(5-16)4-7(8)12/h2-4,17H,1H3,(H,18,19)
InChIKeySEJURDRTOVKBMW-UHFFFAOYSA-N
XLogP3.03
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.64
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-cyano-4-fluoroanilino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798626
3-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]benzonitrile
CID 63093953
3-chloro-4-(2,4,4-trimethylpentan-2-ylamino)benzonitrile
CID 63510817
(2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid
CID 107809286
4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid
CID 80539631
2-[(2,4-dichlorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791312
N-(2-chloro-4-cyanophenyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103799782
2-(2-chloro-4-cyanoanilino)butanamide
CID 107807872
3-amino-4-(2-chloro-4-cyanoanilino)benzoic acid
CID 107809752
5-tert-butyl-N-(2-chloro-4-cyanophenyl)-2-hydroxybenzamide
CID 86273414
1-(2-chloro-4-cyanophenyl)-3-(4-cyanophenyl)urea
CID 107808221
methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate
CID 114003421

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(2-chloro-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79799180) is 2-(2-chloro-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-chloro-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(2-chloro-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid is CC(Nc1ccc(C#N)cc1Cl)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(2-chloro-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is SEJURDRTOVKBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N2O2/c1-10(9(18)19,11(13,14)15)17-8-3-2-6(5-16)4-7(8)12/h2-4,17H,1H3,(H,18,19).
What are the key properties of 2-(2-chloro-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(2-chloro-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 292.64 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79799180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).