4-fluoro-3-(2-methylpropyl)benzoic acid

C11H13FO2 — CID 107957211

IUPAC4-fluoro-3-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H13FO2/c1-7(2)5-9-6-8(11(13)14)3-4-10(9)12/h3-4,6-7H,5H2,1-2H3,(H,13,14)
InChIKeyIFYVTRZUVLPFNM-UHFFFAOYSA-N
MW196.22 g/mol
LogP2.72
Rot. Bonds3

About 4-fluoro-3-(2-methylpropyl)benzoic acid

4-fluoro-3-(2-methylpropyl)benzoic acid (PubChem CID 107957211) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is 4-fluoro-3-(2-methylpropyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(2-methylpropyl)benzoic acid
PubChem CID107957211
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Name4-fluoro-3-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H13FO2/c1-7(2)5-9-6-8(11(13)14)3-4-10(9)12/h3-4,6-7H,5H2,1-2H3,(H,13,14)
InChIKeyIFYVTRZUVLPFNM-UHFFFAOYSA-N
XLogP2.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzoic acid
CID 63074023
4-fluoro-3-propylbenzoic acid
CID 11745258
3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid
CID 107452341
4-fluoro-3-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
CID 107453139
4-fluoro-3-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoic acid
CID 107453057
4-[(2R)-2-aminopropyl]-3-fluorobenzoic acid
CID 90925174
3-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]-4-fluorobenzoic acid
CID 107452238
4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid
CID 107452710
4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 107453351
4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid
CID 82965404
3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-fluorobenzoic acid
CID 55148436
4-fluoro-3-[(4-propan-2-ylphenoxy)methyl]benzoic acid
CID 63530478

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-methylpropyl)benzoic acid?
The IUPAC name of 4-fluoro-3-(2-methylpropyl)benzoic acid (CID 107957211) is 4-fluoro-3-(2-methylpropyl)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(2-methylpropyl)benzoic acid?
The canonical SMILES for 4-fluoro-3-(2-methylpropyl)benzoic acid is CC(C)Cc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-(2-methylpropyl)benzoic acid?
The InChIKey is IFYVTRZUVLPFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2/c1-7(2)5-9-6-8(11(13)14)3-4-10(9)12/h3-4,6-7H,5H2,1-2H3,(H,13,14).
What are the key properties of 4-fluoro-3-(2-methylpropyl)benzoic acid?
4-fluoro-3-(2-methylpropyl)benzoic acid has a molecular weight of 196.22 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-methylpropyl)benzoic acid is sourced from PubChem (CID 107957211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).