2-fluoro-6-(4-methylpentanoylamino)benzoic acid

C13H16FNO3 — CID 43442857

IUPAC2-fluoro-6-(4-methylpentanoylamino)benzoic acid
SMILESCC(C)CCC(=O)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C13H16FNO3/c1-8(2)6-7-11(16)15-10-5-3-4-9(14)12(10)13(17)18/h3-5,8H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWZIJOUJQRWVTPA-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.90
Rot. Bonds5

About 2-fluoro-6-(4-methylpentanoylamino)benzoic acid

2-fluoro-6-(4-methylpentanoylamino)benzoic acid (PubChem CID 43442857) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-fluoro-6-(4-methylpentanoylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-(4-methylpentanoylamino)benzoic acid
PubChem CID43442857
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-fluoro-6-(4-methylpentanoylamino)benzoic acid
SMILESCC(C)CCC(=O)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C13H16FNO3/c1-8(2)6-7-11(16)15-10-5-3-4-9(14)12(10)13(17)18/h3-5,8H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWZIJOUJQRWVTPA-UHFFFAOYSA-N
XLogP2.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-6-(3-methylpentanoylamino)benzoic acid
CID 114873617
2-(2-aminopropanoylamino)-6-fluorobenzoic acid
CID 61156859
2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid
CID 61187180
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-6-fluorobenzoic acid
CID 82939627
2-[(2-cyclopropylacetyl)amino]-6-fluorobenzoic acid
CID 43442755
5-fluoro-2-(4-methylpentanoylamino)benzoic acid
CID 28544126
2-fluoro-6-(3-pyridin-2-ylpropanoylamino)benzoic acid
CID 114289600
N-(2,3-difluorophenyl)-4-hydroxypentanamide
CID 79193547
N-(2-amino-4-fluorophenyl)-4-methylpentanamide
CID 28776827
2-(2-acetamidopropanoylamino)-6-fluorobenzoic acid
CID 43442727
N-(3-fluoro-2-methylphenyl)-4-hydroxypentanamide
CID 79192494
2-(diethylcarbamoylamino)-6-fluorobenzoic acid
CID 61187513

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(4-methylpentanoylamino)benzoic acid?
The IUPAC name of 2-fluoro-6-(4-methylpentanoylamino)benzoic acid (CID 43442857) is 2-fluoro-6-(4-methylpentanoylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-6-(4-methylpentanoylamino)benzoic acid?
The canonical SMILES for 2-fluoro-6-(4-methylpentanoylamino)benzoic acid is CC(C)CCC(=O)Nc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-(4-methylpentanoylamino)benzoic acid?
The InChIKey is WZIJOUJQRWVTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8(2)6-7-11(16)15-10-5-3-4-9(14)12(10)13(17)18/h3-5,8H,6-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-fluoro-6-(4-methylpentanoylamino)benzoic acid?
2-fluoro-6-(4-methylpentanoylamino)benzoic acid has a molecular weight of 253.27 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(4-methylpentanoylamino)benzoic acid is sourced from PubChem (CID 43442857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).