1-(2,3-difluoro-4-methylphenyl)-2-methylbutane-1,2-diol

C12H16F2O2 — CID 107513044

IUPAC1-(2,3-difluoro-4-methylphenyl)-2-methylbutane-1,2-diol
SMILESCCC(C)(O)C(O)c1ccc(C)c(F)c1F
InChIInChI=1S/C12H16F2O2/c1-4-12(3,16)11(15)8-6-5-7(2)9(13)10(8)14/h5-6,11,15-16H,4H2,1-3H3
InChIKeyAHNJLXZYKFQZLM-UHFFFAOYSA-N
MW230.25 g/mol
LogP2.47
Rot. Bonds3

About 1-(2,3-difluoro-4-methylphenyl)-2-methylbutane-1,2-diol

1-(2,3-difluoro-4-methylphenyl)-2-methylbutane-1,2-diol (PubChem CID 107513044) has the molecular formula C12H16F2O2 and a molecular weight of 230.25 g/mol. Its IUPAC name is 1-(2,3-difluoro-4-methylphenyl)-2-methylbutane-1,2-diol.

Molecular Properties

Compound Name1-(2,3-difluoro-4-methylphenyl)-2-methylbutane-1,2-diol
PubChem CID107513044
Molecular FormulaC12H16F2O2
Molecular Weight230.25 g/mol
Exact Mass230.11
IUPAC Name1-(2,3-difluoro-4-methylphenyl)-2-methylbutane-1,2-diol
SMILESCCC(C)(O)C(O)c1ccc(C)c(F)c1F
InChIInChI=1S/C12H16F2O2/c1-4-12(3,16)11(15)8-6-5-7(2)9(13)10(8)14/h5-6,11,15-16H,4H2,1-3H3
InChIKeyAHNJLXZYKFQZLM-UHFFFAOYSA-N
XLogP2.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-fluoro-2-methylphenyl)-2-methylbutane-1,2-diol
CID 103448709
2-(diethylamino)-1-(2,3-difluoro-4-methylphenyl)-2-ethylbutan-1-ol
CID 107512942
1-(2-methoxy-3,4-dimethylphenyl)-2-methylbutane-1,2-diol
CID 103448788
1-(2-fluorophenyl)-2-methylbutane-1,2-diol
CID 103448745
1-(2-chloro-5-fluorophenyl)-2-methylbutane-1,2-diol
CID 103448569
(1R,2S)-2-methyl-1-(4-methylphenyl)butane-1,2-diol
CID 54566569
[1-(2,3-difluoro-4-methylphenyl)-2,2-dimethylbutyl]hydrazine
CID 107516698
1-(2-chlorophenyl)-2-methylbutane-1,2-diol
CID 103448576
1-(2,3-difluoro-4-methylphenyl)-3-ethylpentane-1,2-diol
CID 107513057
2-(diethylamino)-2-methyl-1-(2,3,4-trifluorophenyl)butan-1-ol
CID 79063813
1-(2,3-difluoro-4-methylphenyl)-2-methylsulfanylethanol
CID 107512869
1-(1-chlorobutyl)-2,3-difluoro-4-methylbenzene
CID 130480611

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-4-methylphenyl)-2-methylbutane-1,2-diol?
The IUPAC name of 1-(2,3-difluoro-4-methylphenyl)-2-methylbutane-1,2-diol (CID 107513044) is 1-(2,3-difluoro-4-methylphenyl)-2-methylbutane-1,2-diol.
What is the SMILES notation for 1-(2,3-difluoro-4-methylphenyl)-2-methylbutane-1,2-diol?
The canonical SMILES for 1-(2,3-difluoro-4-methylphenyl)-2-methylbutane-1,2-diol is CCC(C)(O)C(O)c1ccc(C)c(F)c1F.
What is the InChIKey of 1-(2,3-difluoro-4-methylphenyl)-2-methylbutane-1,2-diol?
The InChIKey is AHNJLXZYKFQZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O2/c1-4-12(3,16)11(15)8-6-5-7(2)9(13)10(8)14/h5-6,11,15-16H,4H2,1-3H3.
What are the key properties of 1-(2,3-difluoro-4-methylphenyl)-2-methylbutane-1,2-diol?
1-(2,3-difluoro-4-methylphenyl)-2-methylbutane-1,2-diol has a molecular weight of 230.25 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-4-methylphenyl)-2-methylbutane-1,2-diol is sourced from PubChem (CID 107513044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).