4-fluoro-3-(3-propan-2-ylphenyl)benzoic acid

C16H15FO2 — CID 175665590

IUPAC4-fluoro-3-(3-propan-2-ylphenyl)benzoic acid
SMILESCC(C)c1cccc(-c2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C16H15FO2/c1-10(2)11-4-3-5-12(8-11)14-9-13(16(18)19)6-7-15(14)17/h3-10H,1-2H3,(H,18,19)
InChIKeyDOYNTLYDAFDJEM-UHFFFAOYSA-N
MW258.29 g/mol
LogP4.31
Rot. Bonds3

About 4-fluoro-3-(3-propan-2-ylphenyl)benzoic acid

4-fluoro-3-(3-propan-2-ylphenyl)benzoic acid (PubChem CID 175665590) has the molecular formula C16H15FO2 and a molecular weight of 258.29 g/mol. Its IUPAC name is 4-fluoro-3-(3-propan-2-ylphenyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(3-propan-2-ylphenyl)benzoic acid
PubChem CID175665590
Molecular FormulaC16H15FO2
Molecular Weight258.29 g/mol
Exact Mass258.11
IUPAC Name4-fluoro-3-(3-propan-2-ylphenyl)benzoic acid
SMILESCC(C)c1cccc(-c2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C16H15FO2/c1-10(2)11-4-3-5-12(8-11)14-9-13(16(18)19)6-7-15(14)17/h3-10H,1-2H3,(H,18,19)
InChIKeyDOYNTLYDAFDJEM-UHFFFAOYSA-N
XLogP4.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 52984086
4-fluoro-3-(3-fluorophenyl)benzoic acid
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CID 52984137
4-fluoro-5-methyl-2-(3-propan-2-ylphenyl)benzoic acid
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1-fluoro-2-(3-propan-2-ylphenyl)benzene
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3-(4-butan-2-ylphenyl)-4-fluorobenzoic acid
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4-ethenyl-1-fluoro-2-(3-propan-2-ylphenyl)benzene
CID 175665583
1-[3-[3-(3-amino-1-hydroxypropyl)phenyl]-4-fluorophenyl]ethanone
CID 82542553
3-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]-4-methylbenzoic acid
CID 95230720
3-[2-fluoro-5-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid
CID 110447244
4-fluoro-3-(3-hydroxy-4-methoxyphenyl)benzoic acid
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3-(3-amino-5-carboxyphenyl)-4-fluorobenzoic acid
CID 53227396

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(3-propan-2-ylphenyl)benzoic acid?
The IUPAC name of 4-fluoro-3-(3-propan-2-ylphenyl)benzoic acid (CID 175665590) is 4-fluoro-3-(3-propan-2-ylphenyl)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(3-propan-2-ylphenyl)benzoic acid?
The canonical SMILES for 4-fluoro-3-(3-propan-2-ylphenyl)benzoic acid is CC(C)c1cccc(-c2cc(C(=O)O)ccc2F)c1.
What is the InChIKey of 4-fluoro-3-(3-propan-2-ylphenyl)benzoic acid?
The InChIKey is DOYNTLYDAFDJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO2/c1-10(2)11-4-3-5-12(8-11)14-9-13(16(18)19)6-7-15(14)17/h3-10H,1-2H3,(H,18,19).
What are the key properties of 4-fluoro-3-(3-propan-2-ylphenyl)benzoic acid?
4-fluoro-3-(3-propan-2-ylphenyl)benzoic acid has a molecular weight of 258.29 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(3-propan-2-ylphenyl)benzoic acid is sourced from PubChem (CID 175665590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).