2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-3-methylbutanoic acid

C13H17FO3 — CID 55245574

IUPAC2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-3-methylbutanoic acid
SMILESCc1ccc(C(O)C(C(=O)O)C(C)C)cc1F
InChIInChI=1S/C13H17FO3/c1-7(2)11(13(16)17)12(15)9-5-4-8(3)10(14)6-9/h4-7,11-12,15H,1-3H3,(H,16,17)
InChIKeyNREDGWQDNHWELY-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.52
Rot. Bonds4

About 2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-3-methylbutanoic acid

2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-3-methylbutanoic acid (PubChem CID 55245574) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-3-methylbutanoic acid
PubChem CID55245574
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Name2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-3-methylbutanoic acid
SMILESCc1ccc(C(O)C(C(=O)O)C(C)C)cc1F
InChIInChI=1S/C13H17FO3/c1-7(2)11(13(16)17)12(15)9-5-4-8(3)10(14)6-9/h4-7,11-12,15H,1-3H3,(H,16,17)
InChIKeyNREDGWQDNHWELY-UHFFFAOYSA-N
XLogP2.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluoro-4-methylphenyl)-2,3-dimethylbutan-1-ol
CID 107130631
1-(3-fluoro-4-methylphenyl)-2-phenylpropan-1-ol
CID 107128049
tert-butyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-2-methylpropanoate
CID 66337808
2-[hydroxy-(4-phenylphenyl)methyl]-3-methylbutanoic acid
CID 62396839
1-(3-fluoro-4-methylphenyl)butane-1,2-diol
CID 107128649
2-fluoro-4-[1-(3-fluoro-4-methylphenyl)ethyl]-1-methylbenzene
CID 145113474
S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821477
2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid
CID 116913163
2-[hydroxy-(2-methylquinolin-6-yl)methyl]-3-methylbutanoic acid
CID 105379523
2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid
CID 62396840
4-(3-fluoro-4-methylphenyl)pentan-2-ol
CID 107129476
(3-fluoro-4-methylphenyl)-hydroxymethanesulfonic acid
CID 103574297

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-3-methylbutanoic acid (CID 55245574) is 2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-3-methylbutanoic acid is Cc1ccc(C(O)C(C(=O)O)C(C)C)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-3-methylbutanoic acid?
The InChIKey is NREDGWQDNHWELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-7(2)11(13(16)17)12(15)9-5-4-8(3)10(14)6-9/h4-7,11-12,15H,1-3H3,(H,16,17).
What are the key properties of 2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-3-methylbutanoic acid?
2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-3-methylbutanoic acid has a molecular weight of 240.27 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-3-methylbutanoic acid is sourced from PubChem (CID 55245574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).