4-[[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]benzoic acid

C13H15F3N2O3 — CID 61206238

IUPAC4-[[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C13H15F3N2O3/c1-17(12(21)18(2)8-13(14,15)16)7-9-3-5-10(6-4-9)11(19)20/h3-6H,7-8H2,1-2H3,(H,19,20)
InChIKeyVVLQQEQDBBTNRR-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.43
Rot. Bonds4

About 4-[[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]benzoic acid

4-[[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 61206238) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 4-[[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]benzoic acid
PubChem CID61206238
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name4-[[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C13H15F3N2O3/c1-17(12(21)18(2)8-13(14,15)16)7-9-3-5-10(6-4-9)11(19)20/h3-6H,7-8H2,1-2H3,(H,19,20)
InChIKeyVVLQQEQDBBTNRR-UHFFFAOYSA-N
XLogP2.43
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[methyl-[methyl(propyl)carbamoyl]amino]methyl]benzoic acid
CID 61195847
4-[[[cyclopropylmethyl(methyl)carbamoyl]-methylamino]methyl]benzoic acid
CID 61209581
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
4-[[[ethyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid
CID 61194167
4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid
CID 60977930
4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61187481
4-ethyl-N-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 69057682
4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid
CID 61188179
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
4-[[[cyclopropyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid
CID 61195843
4-[[methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]benzoic acid
CID 119225886
4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid
CID 119226099

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]benzoic acid (CID 61206238) is 4-[[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C(=O)N(C)CC(F)(F)F.
What is the InChIKey of 4-[[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is VVLQQEQDBBTNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-17(12(21)18(2)8-13(14,15)16)7-9-3-5-10(6-4-9)11(19)20/h3-6H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 4-[[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]benzoic acid?
4-[[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 304.27 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 61206238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).