2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl-methylamino]propanoic acid

C12H12ClF3N2O3 — CID 62637544

IUPAC2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H12ClF3N2O3/c1-6(10(19)20)18(2)11(21)17-9-4-3-7(13)5-8(9)12(14,15)16/h3-6H,1-2H3,(H,17,21)(H,19,20)
InChIKeyRDJRQNVFJOVWGM-UHFFFAOYSA-N
MW324.69 g/mol
LogP3.30
Rot. Bonds3

About 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl-methylamino]propanoic acid

2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl-methylamino]propanoic acid (PubChem CID 62637544) has the molecular formula C12H12ClF3N2O3 and a molecular weight of 324.69 g/mol. Its IUPAC name is 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl-methylamino]propanoic acid
PubChem CID62637544
Molecular FormulaC12H12ClF3N2O3
Molecular Weight324.69 g/mol
Exact Mass324.05
IUPAC Name2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H12ClF3N2O3/c1-6(10(19)20)18(2)11(21)17-9-4-3-7(13)5-8(9)12(14,15)16/h3-6H,1-2H3,(H,17,21)(H,19,20)
InChIKeyRDJRQNVFJOVWGM-UHFFFAOYSA-N
XLogP3.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.69
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methyl-1-phenylurea
CID 108991173
3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea
CID 113229852
1-benzyl-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylurea
CID 108988898
(2S)-2-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 22690588
2-[(2,4-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 62627122
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 2427329
N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-difluoroacetamide
CID 103603473
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 79195644
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea
CID 47325404
1-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-propan-2-ylcyclohexane-1,4-dicarboxamide
CID 109144626
1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108896918
N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 801878

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl-methylamino]propanoic acid?
The IUPAC name of 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl-methylamino]propanoic acid (CID 62637544) is 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl-methylamino]propanoic acid?
The InChIKey is RDJRQNVFJOVWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O3/c1-6(10(19)20)18(2)11(21)17-9-4-3-7(13)5-8(9)12(14,15)16/h3-6H,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl-methylamino]propanoic acid?
2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl-methylamino]propanoic acid has a molecular weight of 324.69 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 62637544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).