3-fluoro-4-hydroxy-2-(2-methylbutyl)benzoic acid

C12H15FO3 — CID 67895334

IUPAC3-fluoro-4-hydroxy-2-(2-methylbutyl)benzoic acid
SMILESCCC(C)Cc1c(C(=O)O)ccc(O)c1F
InChIInChI=1S/C12H15FO3/c1-3-7(2)6-9-8(12(15)16)4-5-10(14)11(9)13/h4-5,7,14H,3,6H2,1-2H3,(H,15,16)
InChIKeyHMIZPCOJJNOKLB-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.82
Rot. Bonds4

About 3-fluoro-4-hydroxy-2-(2-methylbutyl)benzoic acid

3-fluoro-4-hydroxy-2-(2-methylbutyl)benzoic acid (PubChem CID 67895334) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 3-fluoro-4-hydroxy-2-(2-methylbutyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-hydroxy-2-(2-methylbutyl)benzoic acid
PubChem CID67895334
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name3-fluoro-4-hydroxy-2-(2-methylbutyl)benzoic acid
SMILESCCC(C)Cc1c(C(=O)O)ccc(O)c1F
InChIInChI=1S/C12H15FO3/c1-3-7(2)6-9-8(12(15)16)4-5-10(14)11(9)13/h4-5,7,14H,3,6H2,1-2H3,(H,15,16)
InChIKeyHMIZPCOJJNOKLB-UHFFFAOYSA-N
XLogP2.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-diethyl-4-hydroxybenzoic acid
CID 66720477
2-amino-3-(2-ethyl-3-fluoro-4-hydroxyphenyl)propanoic acid
CID 155926335
3-(2-fluoro-3,6-dihydroxyphenyl)propanoic acid
CID 84775687
3-hydroxy-2-(2-hydroxypropyl)benzoic acid
CID 174903948
2-fluoro-4-methyl-3-(2-methylpropyl)phenol
CID 130177584
4-butan-2-yl-2-hydroxybenzoic acid
CID 54169876
3-(2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 117307764
2-butan-2-yl-3-(2-butan-2-yl-3-carboxy-6-hydroxyphenyl)sulfonyl-4-hydroxybenzoic acid
CID 70358840
3-amino-2-fluoro-4-hydroxybenzoic acid
CID 84653967
3-chloro-2-fluoro-4-hydroxybenzoic acid
CID 11735652
4-ethyl-2-(2-methylpropyl)benzene-1,3-dicarboxylic acid
CID 154102883
2,3-diheptyl-4-hydroxybenzoic acid
CID 69402262

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-hydroxy-2-(2-methylbutyl)benzoic acid?
The IUPAC name of 3-fluoro-4-hydroxy-2-(2-methylbutyl)benzoic acid (CID 67895334) is 3-fluoro-4-hydroxy-2-(2-methylbutyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-hydroxy-2-(2-methylbutyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-hydroxy-2-(2-methylbutyl)benzoic acid is CCC(C)Cc1c(C(=O)O)ccc(O)c1F.
What is the InChIKey of 3-fluoro-4-hydroxy-2-(2-methylbutyl)benzoic acid?
The InChIKey is HMIZPCOJJNOKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-3-7(2)6-9-8(12(15)16)4-5-10(14)11(9)13/h4-5,7,14H,3,6H2,1-2H3,(H,15,16).
What are the key properties of 3-fluoro-4-hydroxy-2-(2-methylbutyl)benzoic acid?
3-fluoro-4-hydroxy-2-(2-methylbutyl)benzoic acid has a molecular weight of 226.25 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-hydroxy-2-(2-methylbutyl)benzoic acid is sourced from PubChem (CID 67895334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).