3-(2,4-difluorophenyl)-5-[methyl(2-methylpropanoyl)amino]benzoic acid

C18H17F2NO3 — CID 67510703

IUPAC3-(2,4-difluorophenyl)-5-[methyl(2-methylpropanoyl)amino]benzoic acid
SMILESCC(C)C(=O)N(C)c1cc(C(=O)O)cc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C18H17F2NO3/c1-10(2)17(22)21(3)14-7-11(6-12(8-14)18(23)24)15-5-4-13(19)9-16(15)20/h4-10H,1-3H3,(H,23,24)
InChIKeyXZDOZKLUWHSDBE-UHFFFAOYSA-N
MW333.33 g/mol
LogP3.95
Rot. Bonds4

About 3-(2,4-difluorophenyl)-5-[methyl(2-methylpropanoyl)amino]benzoic acid

3-(2,4-difluorophenyl)-5-[methyl(2-methylpropanoyl)amino]benzoic acid (PubChem CID 67510703) has the molecular formula C18H17F2NO3 and a molecular weight of 333.33 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-5-[methyl(2-methylpropanoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-5-[methyl(2-methylpropanoyl)amino]benzoic acid
PubChem CID67510703
Molecular FormulaC18H17F2NO3
Molecular Weight333.33 g/mol
Exact Mass333.12
IUPAC Name3-(2,4-difluorophenyl)-5-[methyl(2-methylpropanoyl)amino]benzoic acid
SMILESCC(C)C(=O)N(C)c1cc(C(=O)O)cc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C18H17F2NO3/c1-10(2)17(22)21(3)14-7-11(6-12(8-14)18(23)24)15-5-4-13(19)9-16(15)20/h4-10H,1-3H3,(H,23,24)
InChIKeyXZDOZKLUWHSDBE-UHFFFAOYSA-N
XLogP3.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-5-[methyl(2-methylpropanoyl)amino]benzoic acid?
The IUPAC name of 3-(2,4-difluorophenyl)-5-[methyl(2-methylpropanoyl)amino]benzoic acid (CID 67510703) is 3-(2,4-difluorophenyl)-5-[methyl(2-methylpropanoyl)amino]benzoic acid.
What is the SMILES notation for 3-(2,4-difluorophenyl)-5-[methyl(2-methylpropanoyl)amino]benzoic acid?
The canonical SMILES for 3-(2,4-difluorophenyl)-5-[methyl(2-methylpropanoyl)amino]benzoic acid is CC(C)C(=O)N(C)c1cc(C(=O)O)cc(-c2ccc(F)cc2F)c1.
What is the InChIKey of 3-(2,4-difluorophenyl)-5-[methyl(2-methylpropanoyl)amino]benzoic acid?
The InChIKey is XZDOZKLUWHSDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO3/c1-10(2)17(22)21(3)14-7-11(6-12(8-14)18(23)24)15-5-4-13(19)9-16(15)20/h4-10H,1-3H3,(H,23,24).
What are the key properties of 3-(2,4-difluorophenyl)-5-[methyl(2-methylpropanoyl)amino]benzoic acid?
3-(2,4-difluorophenyl)-5-[methyl(2-methylpropanoyl)amino]benzoic acid has a molecular weight of 333.33 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-5-[methyl(2-methylpropanoyl)amino]benzoic acid is sourced from PubChem (CID 67510703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).