2-fluoro-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]benzoic acid

C12H12F4N2O3 — CID 107796340

IUPAC2-fluoro-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]benzoic acid
SMILESCN(CCC(F)(F)F)C(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H12F4N2O3/c1-18(5-4-12(14,15)16)11(21)17-7-2-3-8(10(19)20)9(13)6-7/h2-3,6H,4-5H2,1H3,(H,17,21)(H,19,20)
InChIKeyXFNHJWYWYSCYKH-UHFFFAOYSA-N
MW308.23 g/mol
LogP2.94
Rot. Bonds4

About 2-fluoro-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]benzoic acid

2-fluoro-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]benzoic acid (PubChem CID 107796340) has the molecular formula C12H12F4N2O3 and a molecular weight of 308.23 g/mol. Its IUPAC name is 2-fluoro-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]benzoic acid
PubChem CID107796340
Molecular FormulaC12H12F4N2O3
Molecular Weight308.23 g/mol
Exact Mass308.08
IUPAC Name2-fluoro-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]benzoic acid
SMILESCN(CCC(F)(F)F)C(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H12F4N2O3/c1-18(5-4-12(14,15)16)11(21)17-7-2-3-8(10(19)20)9(13)6-7/h2-3,6H,4-5H2,1H3,(H,17,21)(H,19,20)
InChIKeyXFNHJWYWYSCYKH-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107793055
2-fluoro-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
CID 107796357
2-fluoro-4-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]benzoic acid
CID 107795694
2-fluoro-4-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
CID 107796472
2-fluoro-4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
CID 107796316
2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]benzoic acid
CID 107796183
2-fluoro-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]benzoic acid
CID 107796209
4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid
CID 107795716
2-bromo-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid
CID 115296752
methyl 4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoate
CID 71969096
5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-fluorobenzoic acid
CID 61198437
2-fluoro-5-[[2-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 55061089

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]benzoic acid (CID 107796340) is 2-fluoro-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]benzoic acid is CN(CCC(F)(F)F)C(=O)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]benzoic acid?
The InChIKey is XFNHJWYWYSCYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O3/c1-18(5-4-12(14,15)16)11(21)17-7-2-3-8(10(19)20)9(13)6-7/h2-3,6H,4-5H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 2-fluoro-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]benzoic acid?
2-fluoro-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]benzoic acid has a molecular weight of 308.23 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 107796340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).