2-[4-chloro-2-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid

C11H8ClF3N2O2 — CID 79258655

IUPAC2-[4-chloro-2-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid
SMILESN#Cc1cc(Cl)ccc1N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H8ClF3N2O2/c12-8-1-2-9(7(3-8)4-16)17(5-10(18)19)6-11(13,14)15/h1-3H,5-6H2,(H,18,19)
InChIKeyWXLIKSYKYLAWCQ-UHFFFAOYSA-N
MW292.64 g/mol
LogP2.66
Rot. Bonds4

About 2-[4-chloro-2-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid

2-[4-chloro-2-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid (PubChem CID 79258655) has the molecular formula C11H8ClF3N2O2 and a molecular weight of 292.64 g/mol. Its IUPAC name is 2-[4-chloro-2-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid
PubChem CID79258655
Molecular FormulaC11H8ClF3N2O2
Molecular Weight292.64 g/mol
Exact Mass292.02
IUPAC Name2-[4-chloro-2-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid
SMILESN#Cc1cc(Cl)ccc1N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H8ClF3N2O2/c12-8-1-2-9(7(3-8)4-16)17(5-10(18)19)6-11(13,14)15/h1-3H,5-6H2,(H,18,19)
InChIKeyWXLIKSYKYLAWCQ-UHFFFAOYSA-N
XLogP2.66
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.64
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-cyano-4-nitro-N-(2,2,2-trifluoroethyl)anilino]acetic acid
CID 79261997
5-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 62492569
2-(N-butan-2-yl-4-chloro-2-cyanoanilino)acetic acid
CID 62493291
5-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 62492568
2-[2-cyano-N-prop-2-enyl-4-(trifluoromethyl)anilino]acetic acid
CID 79265026
2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid
CID 61007398
2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid
CID 55181163
2-[(3-cyano-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 107882941
2-[2-bromo-4-carbamoyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid
CID 82797977
5-bromo-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 107479611
5-chloro-2-[ethyl(propyl)amino]benzonitrile
CID 62494074
2-[(2,5-dichlorobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990430

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid?
The IUPAC name of 2-[4-chloro-2-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid (CID 79258655) is 2-[4-chloro-2-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid?
The canonical SMILES for 2-[4-chloro-2-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid is N#Cc1cc(Cl)ccc1N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[4-chloro-2-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid?
The InChIKey is WXLIKSYKYLAWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N2O2/c12-8-1-2-9(7(3-8)4-16)17(5-10(18)19)6-11(13,14)15/h1-3H,5-6H2,(H,18,19).
What are the key properties of 2-[4-chloro-2-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid?
2-[4-chloro-2-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid has a molecular weight of 292.64 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid is sourced from PubChem (CID 79258655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).