2-[(3-fluoro-4-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C12H12F4N2O3 — CID 79263446

IUPAC2-[(3-fluoro-4-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ccc(NC(=O)N(CC(=O)O)CC(F)(F)F)cc1F
InChIInChI=1S/C12H12F4N2O3/c1-7-2-3-8(4-9(7)13)17-11(21)18(5-10(19)20)6-12(14,15)16/h2-4H,5-6H2,1H3,(H,17,21)(H,19,20)
InChIKeyYBNMMZAQEAYSOR-UHFFFAOYSA-N
MW308.23 g/mol
LogP2.61
Rot. Bonds4

About 2-[(3-fluoro-4-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(3-fluoro-4-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79263446) has the molecular formula C12H12F4N2O3 and a molecular weight of 308.23 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-fluoro-4-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79263446
Molecular FormulaC12H12F4N2O3
Molecular Weight308.23 g/mol
Exact Mass308.08
IUPAC Name2-[(3-fluoro-4-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ccc(NC(=O)N(CC(=O)O)CC(F)(F)F)cc1F
InChIInChI=1S/C12H12F4N2O3/c1-7-2-3-8(4-9(7)13)17-11(21)18(5-10(19)20)6-12(14,15)16/h2-4H,5-6H2,1H3,(H,17,21)(H,19,20)
InChIKeyYBNMMZAQEAYSOR-UHFFFAOYSA-N
XLogP2.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]acetic acid
CID 43442693
2-[(3-chlorophenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258723
2-[carboxymethyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid
CID 63645091
5-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653892
2-[(2,4-difluorophenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265443
2-[thiophen-3-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266672
2-[ethyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]acetic acid
CID 62813606
2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237534
2-[(4-bromo-3-fluorophenyl)carbamoyl-propylamino]acetic acid
CID 65437389
2-[(3-bromo-2-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 107627310
3-[cyclopropyl-[(3-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid
CID 61191910
2-[(2-amino-2-oxoethyl)-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid
CID 107437614

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(3-fluoro-4-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79263446) is 2-[(3-fluoro-4-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-fluoro-4-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-fluoro-4-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1ccc(NC(=O)N(CC(=O)O)CC(F)(F)F)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is YBNMMZAQEAYSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O3/c1-7-2-3-8(4-9(7)13)17-11(21)18(5-10(19)20)6-12(14,15)16/h2-4H,5-6H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 2-[(3-fluoro-4-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3-fluoro-4-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 308.23 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79263446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).