2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid

C12H15FO3 — CID 62398019

IUPAC2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid
SMILESCCC(C(=O)O)C(O)c1ccc(F)cc1C
InChIInChI=1S/C12H15FO3/c1-3-9(12(15)16)11(14)10-5-4-8(13)6-7(10)2/h4-6,9,11,14H,3H2,1-2H3,(H,15,16)
InChIKeyWXGHYKVJCLAZDC-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.28
Rot. Bonds4

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

2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid (PubChem CID 62398019) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid
PubChem CID62398019
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid
SMILESCCC(C(=O)O)C(O)c1ccc(F)cc1C
InChIInChI=1S/C12H15FO3/c1-3-9(12(15)16)11(14)10-5-4-8(13)6-7(10)2/h4-6,9,11,14H,3H2,1-2H3,(H,15,16)
InChIKeyWXGHYKVJCLAZDC-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate
CID 83043681
(2R)-2-(4-fluoro-2-methylphenyl)-2-hydroxyacetic acid
CID 131387020
(1S)-1-(4-fluoro-2-methylphenyl)propan-1-ol
CID 79002158
1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutane-1,2-diol
CID 103457195
2-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]pentanoic acid
CID 83042561
ethyl 2-[(2-bromo-5-fluorophenyl)-hydroxymethyl]butanoate
CID 114078036
bis(4-fluoro-2-methylphenyl)methanol
CID 14371387
1-(4-fluoro-2-methylphenyl)propan-1-amine
CID 62790852
3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171869760
ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate
CID 114060845
2-[(2-ethoxyphenyl)-hydroxymethyl]butanoic acid
CID 62397820
2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanenitrile
CID 79412547

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid?
The IUPAC name of 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid (CID 62398019) is 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid.
What is the SMILES notation for 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid?
The canonical SMILES for 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid is CCC(C(=O)O)C(O)c1ccc(F)cc1C.
What is the InChIKey of 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid?
The InChIKey is WXGHYKVJCLAZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-3-9(12(15)16)11(14)10-5-4-8(13)6-7(10)2/h4-6,9,11,14H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid?
2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid has a molecular weight of 226.25 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid is sourced from PubChem (CID 62398019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).