2-(4-tert-butylphenyl)-5-fluorobenzoic acid

C17H17FO2 — CID 16768740

IUPAC2-(4-tert-butylphenyl)-5-fluorobenzoic acid
SMILESCC(C)(C)c1ccc(-c2ccc(F)cc2C(=O)O)cc1
InChIInChI=1S/C17H17FO2/c1-17(2,3)12-6-4-11(5-7-12)14-9-8-13(18)10-15(14)16(19)20/h4-10H,1-3H3,(H,19,20)
InChIKeyMGJVSGMHTOGBIM-UHFFFAOYSA-N
MW272.32 g/mol
LogP4.49
Rot. Bonds2

About 2-(4-tert-butylphenyl)-5-fluorobenzoic acid

2-(4-tert-butylphenyl)-5-fluorobenzoic acid (PubChem CID 16768740) has the molecular formula C17H17FO2 and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-fluorobenzoic acid
PubChem CID16768740
Molecular FormulaC17H17FO2
Molecular Weight272.32 g/mol
Exact Mass272.12
IUPAC Name2-(4-tert-butylphenyl)-5-fluorobenzoic acid
SMILESCC(C)(C)c1ccc(-c2ccc(F)cc2C(=O)O)cc1
InChIInChI=1S/C17H17FO2/c1-17(2,3)12-6-4-11(5-7-12)14-9-8-13(18)10-15(14)16(19)20/h4-10H,1-3H3,(H,19,20)
InChIKeyMGJVSGMHTOGBIM-UHFFFAOYSA-N
XLogP4.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 39232323
2-[4-(dimethylamino)phenyl]-5-fluorobenzoic acid
CID 39232563
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CID 53225548
5-fluoro-2-[4-(2-methylpropyl)phenyl]benzoic acid
CID 63423881
2-(3,4-diethylphenyl)-5-fluorobenzoic acid
CID 115482491
2-(4-ethoxycarbonylphenyl)-5-fluorobenzoic acid
CID 53227867
2-(4-fluorophenyl)-5-methoxybenzoic acid
CID 15461737
5-tert-butyl-3-(4-tert-butylphenyl)-2-hydroxybenzoic acid
CID 19832850
5-fluoro-2-(4-fluoro-2-hydroxyphenyl)benzoic acid
CID 53225681
4-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylic acid
CID 43316725
1-[5-fluoro-2-(4-methylphenyl)phenyl]ethanone
CID 175647024
2-(4-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 172648600

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-fluorobenzoic acid?
The IUPAC name of 2-(4-tert-butylphenyl)-5-fluorobenzoic acid (CID 16768740) is 2-(4-tert-butylphenyl)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-fluorobenzoic acid?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-fluorobenzoic acid is CC(C)(C)c1ccc(-c2ccc(F)cc2C(=O)O)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-fluorobenzoic acid?
The InChIKey is MGJVSGMHTOGBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO2/c1-17(2,3)12-6-4-11(5-7-12)14-9-8-13(18)10-15(14)16(19)20/h4-10H,1-3H3,(H,19,20).
What are the key properties of 2-(4-tert-butylphenyl)-5-fluorobenzoic acid?
2-(4-tert-butylphenyl)-5-fluorobenzoic acid has a molecular weight of 272.32 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-fluorobenzoic acid is sourced from PubChem (CID 16768740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).