2-[(3-chloro-5-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C12H11ClF3NO3 — CID 81322907

IUPAC2-[(3-chloro-5-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1cc(Cl)cc(C(=O)N(CC(=O)O)CC(F)(F)F)c1
InChIInChI=1S/C12H11ClF3NO3/c1-7-2-8(4-9(13)3-7)11(20)17(5-10(18)19)6-12(14,15)16/h2-4H,5-6H2,1H3,(H,18,19)
InChIKeyWKBZECPKGLUGGF-UHFFFAOYSA-N
MW309.67 g/mol
LogP2.74
Rot. Bonds4

About 2-[(3-chloro-5-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(3-chloro-5-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 81322907) has the molecular formula C12H11ClF3NO3 and a molecular weight of 309.67 g/mol. Its IUPAC name is 2-[(3-chloro-5-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-5-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID81322907
Molecular FormulaC12H11ClF3NO3
Molecular Weight309.67 g/mol
Exact Mass309.04
IUPAC Name2-[(3-chloro-5-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1cc(Cl)cc(C(=O)N(CC(=O)O)CC(F)(F)F)c1
InChIInChI=1S/C12H11ClF3NO3/c1-7-2-8(4-9(13)3-7)11(20)17(5-10(18)19)6-12(14,15)16/h2-4H,5-6H2,1H3,(H,18,19)
InChIKeyWKBZECPKGLUGGF-UHFFFAOYSA-N
XLogP2.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,5-dichlorobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990430
2-[(6-chloropyridine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258051
2-[(2,5-dimethylthiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990159
3-chloro-N-(2-hydroxy-2-methylpropyl)-N,5-dimethylbenzamide
CID 81002742
2-[cyclopropylmethyl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 43655080
2-[(3-bromo-5-chlorobenzoyl)-ethylamino]acetic acid
CID 107937807
3-chloro-N-(2-chloroethyl)-N-ethyl-5-methylbenzamide
CID 81324424
2-[[2-(4-methylphenyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257969
2-[(2-chloro-5-hydroxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 106500354
2-[(2,5-dimethylfuran-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990637
2-[(5-chlorofuran-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990162
3-chloro-N-(2-chloroethyl)-5-methyl-N-propylbenzamide
CID 81324581

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(3-chloro-5-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 81322907) is 2-[(3-chloro-5-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-5-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-chloro-5-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1cc(Cl)cc(C(=O)N(CC(=O)O)CC(F)(F)F)c1.
What is the InChIKey of 2-[(3-chloro-5-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is WKBZECPKGLUGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO3/c1-7-2-8(4-9(13)3-7)11(20)17(5-10(18)19)6-12(14,15)16/h2-4H,5-6H2,1H3,(H,18,19).
What are the key properties of 2-[(3-chloro-5-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3-chloro-5-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 309.67 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 81322907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).