2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid

C11H8ClF3N2O2 — CID 11300833

IUPAC2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid
SMILESN#Cc1ccc(N(CC(=O)O)CC(F)(F)F)cc1Cl
InChIInChI=1S/C11H8ClF3N2O2/c12-9-3-8(2-1-7(9)4-16)17(5-10(18)19)6-11(13,14)15/h1-3H,5-6H2,(H,18,19)
InChIKeyICHVCHDTYGVRMY-UHFFFAOYSA-N
MW292.64 g/mol
LogP2.66
Rot. Bonds4

About 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid

2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid (PubChem CID 11300833) has the molecular formula C11H8ClF3N2O2 and a molecular weight of 292.64 g/mol. Its IUPAC name is 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid
PubChem CID11300833
Molecular FormulaC11H8ClF3N2O2
Molecular Weight292.64 g/mol
Exact Mass292.02
IUPAC Name2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid
SMILESN#Cc1ccc(N(CC(=O)O)CC(F)(F)F)cc1Cl
InChIInChI=1S/C11H8ClF3N2O2/c12-9-3-8(2-1-7(9)4-16)17(5-10(18)19)6-11(13,14)15/h1-3H,5-6H2,(H,18,19)
InChIKeyICHVCHDTYGVRMY-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

[(3-Chloro-4-cyanophenyl)carbamoyl]formic acid
CID 43444982
2-[(4-Chloro-2-cyanophenyl)(methyl)amino]acetic acid
CID 62493969
2-[(4-Cyano-2-fluorophenyl)(methyl)amino]acetic acid hydrochloride
CID 137964788
1,1-Dimethylethyl N-(3-chloro-4-cyanophenyl)-N-(2,2,2-trifluoroethyl)alaninate
CID 11152689
N2-(3-Chloro-4-cyanophenyl)-N1-ethyl-N2-(2,2,2-trifluoroethyl)glycinamide
CID 11197975
2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanamide
CID 11197976
1,1-Dimethylethyl N-(3-chloro-4-cyanophenyl)-N-(2,2,2-trifluoroethyl)glycinate
CID 11337014
N-(3-chloro-4-cyanophenyl)-N-(2,2,2-trifluoroethyl)alanine
CID 11426757
2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetamide
CID 11449209
2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]-N-methylacetamide
CID 11449601
(2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanamide
CID 11483575
1,1-Dimethylethyl 2-[(3-chloro-4-cyanophenyl)(2,2,2-trifluoroethyl)amino]butanoate
CID 11485715

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid?
The IUPAC name of 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid (CID 11300833) is 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid is N#Cc1ccc(N(CC(=O)O)CC(F)(F)F)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid?
The InChIKey is ICHVCHDTYGVRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N2O2/c12-9-3-8(2-1-7(9)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-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid?
2-[3-chloro-4-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-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid is sourced from PubChem (CID 11300833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).