2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid

C16H16FNO2 — CID 79511012

IUPAC2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid
SMILESCC(Cc1ccccc1)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C16H16FNO2/c1-11(10-12-6-3-2-4-7-12)18-14-9-5-8-13(17)15(14)16(19)20/h2-9,11,18H,10H2,1H3,(H,19,20)
InChIKeyOIJQMOBNKALLNU-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.57
Rot. Bonds5

About 2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid

2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid (PubChem CID 79511012) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid
PubChem CID79511012
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid
SMILESCC(Cc1ccccc1)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C16H16FNO2/c1-11(10-12-6-3-2-4-7-12)18-14-9-5-8-13(17)15(14)16(19)20/h2-9,11,18H,10H2,1H3,(H,19,20)
InChIKeyOIJQMOBNKALLNU-UHFFFAOYSA-N
XLogP3.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid
CID 79512135
2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid
CID 79511640
2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid
CID 79522042
2-fluoro-6-(heptan-2-ylamino)benzoic acid
CID 79522598
2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid
CID 61187180
1-[2-[1-[benzyl(methyl)amino]propan-2-ylamino]-6-fluorophenyl]ethanone
CID 133435868
2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-6-fluorobenzoic acid
CID 79522755
2-(4-methylpentan-2-ylamino)-6-methylsulfanylbenzoic acid
CID 113386089
2-[2-(dimethylamino)propylamino]-6-fluorobenzoic acid
CID 79522672
2-fluoro-6-(4-methylpentanoylamino)benzoic acid
CID 43442857
2-(2-aminopropanoylamino)-6-fluorobenzoic acid
CID 61156859
2-chloro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
CID 62711700

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid?
The IUPAC name of 2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid (CID 79511012) is 2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid?
The canonical SMILES for 2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid is CC(Cc1ccccc1)Nc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid?
The InChIKey is OIJQMOBNKALLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-11(10-12-6-3-2-4-7-12)18-14-9-5-8-13(17)15(14)16(19)20/h2-9,11,18H,10H2,1H3,(H,19,20).
What are the key properties of 2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid?
2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid has a molecular weight of 273.31 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid is sourced from PubChem (CID 79511012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).