1-(3,4-difluorophenyl)-4,4-dimethylpentane-2,3-diol

C13H18F2O2 — CID 103457159

IUPAC1-(3,4-difluorophenyl)-4,4-dimethylpentane-2,3-diol
SMILESCC(C)(C)C(O)C(O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H18F2O2/c1-13(2,3)12(17)11(16)7-8-4-5-9(14)10(15)6-8/h4-6,11-12,16-17H,7H2,1-3H3
InChIKeyUJMWYECLODVPHV-UHFFFAOYSA-N
MW244.28 g/mol
LogP2.28
Rot. Bonds3

About 1-(3,4-difluorophenyl)-4,4-dimethylpentane-2,3-diol

1-(3,4-difluorophenyl)-4,4-dimethylpentane-2,3-diol (PubChem CID 103457159) has the molecular formula C13H18F2O2 and a molecular weight of 244.28 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-4,4-dimethylpentane-2,3-diol.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-4,4-dimethylpentane-2,3-diol
PubChem CID103457159
Molecular FormulaC13H18F2O2
Molecular Weight244.28 g/mol
Exact Mass244.13
IUPAC Name1-(3,4-difluorophenyl)-4,4-dimethylpentane-2,3-diol
SMILESCC(C)(C)C(O)C(O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H18F2O2/c1-13(2,3)12(17)11(16)7-8-4-5-9(14)10(15)6-8/h4-6,11-12,16-17H,7H2,1-3H3
InChIKeyUJMWYECLODVPHV-UHFFFAOYSA-N
XLogP2.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-difluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116713006
1-(3,4-difluorophenyl)-4-methylpentane-2,3-diol
CID 103456481
1-(3,4-difluorophenyl)-3-methylbutane-2,3-diol
CID 103448967
3-(3,4-difluorophenyl)-1,1-dimethoxypropan-2-ol
CID 82919491
2-[(3,4-difluorophenyl)methyl]-3,3-dimethylbutan-1-ol
CID 83139263
1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentane-2,3-diol
CID 103457308
4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,2-difluorobenzene
CID 83141390
1-(3,4-difluorophenyl)-4,6,6-trimethylheptan-2-ol
CID 115829363
3-(3,4-difluorophenyl)-2-hydroxypropanenitrile
CID 141475699
1-(3,4-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol
CID 82920814
1-(3,4-difluorophenyl)-2,3-dimethylpentan-2-ol
CID 82919789
1,2-difluoro-4-(2-methylpropyl)benzene;1-fluoro-4-(2-methylpropyl)benzene
CID 157379401

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-4,4-dimethylpentane-2,3-diol?
The IUPAC name of 1-(3,4-difluorophenyl)-4,4-dimethylpentane-2,3-diol (CID 103457159) is 1-(3,4-difluorophenyl)-4,4-dimethylpentane-2,3-diol.
What is the SMILES notation for 1-(3,4-difluorophenyl)-4,4-dimethylpentane-2,3-diol?
The canonical SMILES for 1-(3,4-difluorophenyl)-4,4-dimethylpentane-2,3-diol is CC(C)(C)C(O)C(O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-4,4-dimethylpentane-2,3-diol?
The InChIKey is UJMWYECLODVPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O2/c1-13(2,3)12(17)11(16)7-8-4-5-9(14)10(15)6-8/h4-6,11-12,16-17H,7H2,1-3H3.
What are the key properties of 1-(3,4-difluorophenyl)-4,4-dimethylpentane-2,3-diol?
1-(3,4-difluorophenyl)-4,4-dimethylpentane-2,3-diol has a molecular weight of 244.28 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-4,4-dimethylpentane-2,3-diol is sourced from PubChem (CID 103457159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).