3-(4-butan-2-ylphenyl)-4-fluorobenzoic acid

C17H17FO2 — CID 107957661

IUPAC3-(4-butan-2-ylphenyl)-4-fluorobenzoic acid
SMILESCCC(C)c1ccc(-c2cc(C(=O)O)ccc2F)cc1
InChIInChI=1S/C17H17FO2/c1-3-11(2)12-4-6-13(7-5-12)15-10-14(17(19)20)8-9-16(15)18/h4-11H,3H2,1-2H3,(H,19,20)
InChIKeySPWDPODRVBORJP-UHFFFAOYSA-N
MW272.32 g/mol
LogP4.70
Rot. Bonds4

About 3-(4-butan-2-ylphenyl)-4-fluorobenzoic acid

3-(4-butan-2-ylphenyl)-4-fluorobenzoic acid (PubChem CID 107957661) has the molecular formula C17H17FO2 and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(4-butan-2-ylphenyl)-4-fluorobenzoic acid
PubChem CID107957661
Molecular FormulaC17H17FO2
Molecular Weight272.32 g/mol
Exact Mass272.12
IUPAC Name3-(4-butan-2-ylphenyl)-4-fluorobenzoic acid
SMILESCCC(C)c1ccc(-c2cc(C(=O)O)ccc2F)cc1
InChIInChI=1S/C17H17FO2/c1-3-11(2)12-4-6-13(7-5-12)15-10-14(17(19)20)8-9-16(15)18/h4-11H,3H2,1-2H3,(H,19,20)
InChIKeySPWDPODRVBORJP-UHFFFAOYSA-N
XLogP4.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-butan-2-ylphenyl)-4-methylbenzoic acid
CID 81476320
4-fluoro-3-(3-propan-2-ylphenyl)benzoic acid
CID 175665590
(4-butan-2-ylphenyl)-(3-chloro-4-fluorophenyl)methanone
CID 82874721
(3-bromo-4-fluorophenyl)-(4-butan-2-ylphenyl)methanone
CID 107949643
1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103309340
3-[4-fluoro-3-(4-hydroxyphenyl)phenyl]butanoic acid
CID 82543299
4-fluoro-3-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 143190556
4-methyl-3-(4-propan-2-ylphenyl)benzoic acid
CID 67519519
4-chloro-3-(4-propan-2-ylphenyl)benzoic acid
CID 82124138
4-(4-butan-2-ylbenzoyl)-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586554
(5-bromo-2-fluorophenyl)-(4-butan-2-ylphenyl)methanone
CID 43337782
3-[4-(carbamoylsulfamoyl)phenyl]-4-fluorobenzoic acid
CID 110453957

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenyl)-4-fluorobenzoic acid?
The IUPAC name of 3-(4-butan-2-ylphenyl)-4-fluorobenzoic acid (CID 107957661) is 3-(4-butan-2-ylphenyl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(4-butan-2-ylphenyl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(4-butan-2-ylphenyl)-4-fluorobenzoic acid is CCC(C)c1ccc(-c2cc(C(=O)O)ccc2F)cc1.
What is the InChIKey of 3-(4-butan-2-ylphenyl)-4-fluorobenzoic acid?
The InChIKey is SPWDPODRVBORJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO2/c1-3-11(2)12-4-6-13(7-5-12)15-10-14(17(19)20)8-9-16(15)18/h4-11H,3H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-butan-2-ylphenyl)-4-fluorobenzoic acid?
3-(4-butan-2-ylphenyl)-4-fluorobenzoic acid has a molecular weight of 272.32 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylphenyl)-4-fluorobenzoic acid is sourced from PubChem (CID 107957661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).