2-[(4-methylphenyl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C13H15F3N2O3 — CID 79263453

IUPAC2-[(4-methylphenyl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ccc(CNC(=O)N(CC(=O)O)CC(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2O3/c1-9-2-4-10(5-3-9)6-17-12(21)18(7-11(19)20)8-13(14,15)16/h2-5H,6-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyVUEXRGDMUGWEMG-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.15
Rot. Bonds5

About 2-[(4-methylphenyl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(4-methylphenyl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79263453) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79263453
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name2-[(4-methylphenyl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ccc(CNC(=O)N(CC(=O)O)CC(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2O3/c1-9-2-4-10(5-3-9)6-17-12(21)18(7-11(19)20)8-13(14,15)16/h2-5H,6-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyVUEXRGDMUGWEMG-UHFFFAOYSA-N
XLogP2.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(4-methylphenyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257969
2-[2,2,2-trifluoroethyl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid
CID 79266783
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 115991357
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 106374987
2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266205
2-[(2-methoxy-2-oxoethyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258950
2-[2,3-dimethylbutylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266291
1,1-dibutyl-3-[(4-methylphenyl)methyl]urea
CID 108899090
1-benzyl-1-ethyl-3-[(4-methylphenyl)methyl]urea
CID 108899084
2-[methyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]acetic acid
CID 62879277
2-[pentylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258372
2-[[2-(dimethylamino)-2-methylpropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266284

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4-methylphenyl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79263453) is 2-[(4-methylphenyl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-methylphenyl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-methylphenyl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1ccc(CNC(=O)N(CC(=O)O)CC(F)(F)F)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is VUEXRGDMUGWEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-9-2-4-10(5-3-9)6-17-12(21)18(7-11(19)20)8-13(14,15)16/h2-5H,6-8H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 2-[(4-methylphenyl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4-methylphenyl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 304.27 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79263453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).