2-fluoro-6-(3-methylpentanoylamino)benzoic acid

C13H16FNO3 — CID 114873617

IUPAC2-fluoro-6-(3-methylpentanoylamino)benzoic acid
SMILESCCC(C)CC(=O)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C13H16FNO3/c1-3-8(2)7-11(16)15-10-6-4-5-9(14)12(10)13(17)18/h4-6,8H,3,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBYGSKZRRVBFZQD-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.90
Rot. Bonds5

About 2-fluoro-6-(3-methylpentanoylamino)benzoic acid

2-fluoro-6-(3-methylpentanoylamino)benzoic acid (PubChem CID 114873617) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-fluoro-6-(3-methylpentanoylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-(3-methylpentanoylamino)benzoic acid
PubChem CID114873617
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-fluoro-6-(3-methylpentanoylamino)benzoic acid
SMILESCCC(C)CC(=O)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C13H16FNO3/c1-3-8(2)7-11(16)15-10-6-4-5-9(14)12(10)13(17)18/h4-6,8H,3,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBYGSKZRRVBFZQD-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-(4-methylpentanoylamino)benzoic acid
CID 43442857
2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid
CID 79512135
2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid
CID 61187180
2-(diethylcarbamoylamino)-6-fluorobenzoic acid
CID 61187513
2-(2-aminopropanoylamino)-6-fluorobenzoic acid
CID 61156859
2-(2-ethylhexanoylamino)-6-fluorobenzoic acid
CID 43442827
2-[2-(dimethylamino)propylamino]-6-fluorobenzoic acid
CID 79522672
2-[(2-cyclopropylacetyl)amino]-6-fluorobenzoic acid
CID 43442755
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-6-fluorobenzoic acid
CID 61498833
2-(2-acetamidopropanoylamino)-6-fluorobenzoic acid
CID 43442727
2-fluoro-6-(propylamino)benzoic acid
CID 79522268
(3S)-N-[2-(ethylcarbamoylamino)phenyl]-3-methylpentanamide
CID 170568912

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(3-methylpentanoylamino)benzoic acid?
The IUPAC name of 2-fluoro-6-(3-methylpentanoylamino)benzoic acid (CID 114873617) is 2-fluoro-6-(3-methylpentanoylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-6-(3-methylpentanoylamino)benzoic acid?
The canonical SMILES for 2-fluoro-6-(3-methylpentanoylamino)benzoic acid is CCC(C)CC(=O)Nc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-(3-methylpentanoylamino)benzoic acid?
The InChIKey is BYGSKZRRVBFZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-3-8(2)7-11(16)15-10-6-4-5-9(14)12(10)13(17)18/h4-6,8H,3,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-fluoro-6-(3-methylpentanoylamino)benzoic acid?
2-fluoro-6-(3-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-(3-methylpentanoylamino)benzoic acid is sourced from PubChem (CID 114873617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).