4-fluoro-5-methyl-2-(3-propan-2-ylphenyl)benzoic acid

C17H17FO2 — CID 172914147

IUPAC4-fluoro-5-methyl-2-(3-propan-2-ylphenyl)benzoic acid
SMILESCc1cc(C(=O)O)c(-c2cccc(C(C)C)c2)cc1F
InChIInChI=1S/C17H17FO2/c1-10(2)12-5-4-6-13(8-12)14-9-16(18)11(3)7-15(14)17(19)20/h4-10H,1-3H3,(H,19,20)
InChIKeyZMRYIYXBPSNHGX-UHFFFAOYSA-N
MW272.32 g/mol
LogP4.62
Rot. Bonds3

About 4-fluoro-5-methyl-2-(3-propan-2-ylphenyl)benzoic acid

4-fluoro-5-methyl-2-(3-propan-2-ylphenyl)benzoic acid (PubChem CID 172914147) has the molecular formula C17H17FO2 and a molecular weight of 272.32 g/mol. Its IUPAC name is 4-fluoro-5-methyl-2-(3-propan-2-ylphenyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-5-methyl-2-(3-propan-2-ylphenyl)benzoic acid
PubChem CID172914147
Molecular FormulaC17H17FO2
Molecular Weight272.32 g/mol
Exact Mass272.12
IUPAC Name4-fluoro-5-methyl-2-(3-propan-2-ylphenyl)benzoic acid
SMILESCc1cc(C(=O)O)c(-c2cccc(C(C)C)c2)cc1F
InChIInChI=1S/C17H17FO2/c1-10(2)12-5-4-6-13(8-12)14-9-16(18)11(3)7-15(14)17(19)20/h4-10H,1-3H3,(H,19,20)
InChIKeyZMRYIYXBPSNHGX-UHFFFAOYSA-N
XLogP4.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-fluoro-5-methyl-2-(3-methylsulfonylphenyl)benzoic acid
CID 172914117
4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 172914115
4-fluoro-3-(3-propan-2-ylphenyl)benzoic acid
CID 175665590
5-fluoro-4-methyl-2-(4-methylphenyl)benzoic acid
CID 172914061
1-fluoro-2-(3-propan-2-ylphenyl)benzene
CID 20871867
5-fluoro-2-(2-fluoro-3-methylphenyl)-4-methylbenzoic acid
CID 172914042
2-(2,4-difluorophenyl)-4-fluoro-5-methylbenzoic acid
CID 172914103
3-(2,5-difluoro-4-methylphenyl)-2-fluorobenzoic acid
CID 107957745
2-(3-tert-butylphenyl)-4,5-dimethylbenzoic acid
CID 71098671
2-methyl-4-phenyl-1-(3-propan-2-ylphenyl)benzene
CID 163504476
4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid
CID 118812821
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-2-(3-propan-2-ylphenyl)benzoic acid?
The IUPAC name of 4-fluoro-5-methyl-2-(3-propan-2-ylphenyl)benzoic acid (CID 172914147) is 4-fluoro-5-methyl-2-(3-propan-2-ylphenyl)benzoic acid.
What is the SMILES notation for 4-fluoro-5-methyl-2-(3-propan-2-ylphenyl)benzoic acid?
The canonical SMILES for 4-fluoro-5-methyl-2-(3-propan-2-ylphenyl)benzoic acid is Cc1cc(C(=O)O)c(-c2cccc(C(C)C)c2)cc1F.
What is the InChIKey of 4-fluoro-5-methyl-2-(3-propan-2-ylphenyl)benzoic acid?
The InChIKey is ZMRYIYXBPSNHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO2/c1-10(2)12-5-4-6-13(8-12)14-9-16(18)11(3)7-15(14)17(19)20/h4-10H,1-3H3,(H,19,20).
What are the key properties of 4-fluoro-5-methyl-2-(3-propan-2-ylphenyl)benzoic acid?
4-fluoro-5-methyl-2-(3-propan-2-ylphenyl)benzoic acid has a molecular weight of 272.32 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-2-(3-propan-2-ylphenyl)benzoic acid is sourced from PubChem (CID 172914147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).