5-fluoro-2-(4-phenylbutan-2-ylamino)benzoic acid

C17H18FNO2 — CID 63673336

IUPAC5-fluoro-2-(4-phenylbutan-2-ylamino)benzoic acid
SMILESCC(CCc1ccccc1)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C17H18FNO2/c1-12(7-8-13-5-3-2-4-6-13)19-16-10-9-14(18)11-15(16)17(20)21/h2-6,9-12,19H,7-8H2,1H3,(H,20,21)
InChIKeyOIRHLYAHHCQYHB-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.96
Rot. Bonds6

About 5-fluoro-2-(4-phenylbutan-2-ylamino)benzoic acid

5-fluoro-2-(4-phenylbutan-2-ylamino)benzoic acid (PubChem CID 63673336) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 5-fluoro-2-(4-phenylbutan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(4-phenylbutan-2-ylamino)benzoic acid
PubChem CID63673336
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name5-fluoro-2-(4-phenylbutan-2-ylamino)benzoic acid
SMILESCC(CCc1ccccc1)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C17H18FNO2/c1-12(7-8-13-5-3-2-4-6-13)19-16-10-9-14(18)11-15(16)17(20)21/h2-6,9-12,19H,7-8H2,1H3,(H,20,21)
InChIKeyOIRHLYAHHCQYHB-UHFFFAOYSA-N
XLogP3.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-fluoro-N-(4-phenylbutan-2-yl)aniline
CID 107632948
5-fluoro-2-[1-(2-fluorophenyl)ethylamino]benzoic acid
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5-amino-N-methyl-2-[[(2R)-4-phenylbutan-2-yl]amino]benzamide
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2-(benzhydrylamino)-5-fluorobenzoic acid
CID 71762912
5-fluoro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
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5-amino-2-[[(2S)-4-phenylbutan-2-yl]amino]-N-propan-2-ylbenzamide
CID 100655207
3-fluoro-2-(4-phenylbutan-2-ylamino)pyridine-4-carboxylic acid
CID 105382162
3-fluoro-N-(4-phenylbutan-2-yl)aniline
CID 43095548
2-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)acetamide
CID 4079657
5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid
CID 62198977
5-(2-carbamoyl-4-fluoroanilino)hexanoic acid
CID 82847895
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CID 94870735

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-phenylbutan-2-ylamino)benzoic acid?
The IUPAC name of 5-fluoro-2-(4-phenylbutan-2-ylamino)benzoic acid (CID 63673336) is 5-fluoro-2-(4-phenylbutan-2-ylamino)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(4-phenylbutan-2-ylamino)benzoic acid?
The canonical SMILES for 5-fluoro-2-(4-phenylbutan-2-ylamino)benzoic acid is CC(CCc1ccccc1)Nc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-(4-phenylbutan-2-ylamino)benzoic acid?
The InChIKey is OIRHLYAHHCQYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-12(7-8-13-5-3-2-4-6-13)19-16-10-9-14(18)11-15(16)17(20)21/h2-6,9-12,19H,7-8H2,1H3,(H,20,21).
What are the key properties of 5-fluoro-2-(4-phenylbutan-2-ylamino)benzoic acid?
5-fluoro-2-(4-phenylbutan-2-ylamino)benzoic acid has a molecular weight of 287.33 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-phenylbutan-2-ylamino)benzoic acid is sourced from PubChem (CID 63673336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).