1-(2,3-difluoro-4-methylphenyl)hexan-3-ol

C13H18F2O — CID 107514399

IUPAC1-(2,3-difluoro-4-methylphenyl)hexan-3-ol
SMILESCCCC(O)CCc1ccc(C)c(F)c1F
InChIInChI=1S/C13H18F2O/c1-3-4-11(16)8-7-10-6-5-9(2)12(14)13(10)15/h5-6,11,16H,3-4,7-8H2,1-2H3
InChIKeyQCJQGDMDCQQFPS-UHFFFAOYSA-N
MW228.28 g/mol
LogP3.37
Rot. Bonds5

About 1-(2,3-difluoro-4-methylphenyl)hexan-3-ol

1-(2,3-difluoro-4-methylphenyl)hexan-3-ol (PubChem CID 107514399) has the molecular formula C13H18F2O and a molecular weight of 228.28 g/mol. Its IUPAC name is 1-(2,3-difluoro-4-methylphenyl)hexan-3-ol.

Molecular Properties

Compound Name1-(2,3-difluoro-4-methylphenyl)hexan-3-ol
PubChem CID107514399
Molecular FormulaC13H18F2O
Molecular Weight228.28 g/mol
Exact Mass228.13
IUPAC Name1-(2,3-difluoro-4-methylphenyl)hexan-3-ol
SMILESCCCC(O)CCc1ccc(C)c(F)c1F
InChIInChI=1S/C13H18F2O/c1-3-4-11(16)8-7-10-6-5-9(2)12(14)13(10)15/h5-6,11,16H,3-4,7-8H2,1-2H3
InChIKeyQCJQGDMDCQQFPS-UHFFFAOYSA-N
XLogP3.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-ethylpentyl)-2,3-difluoro-4-methylbenzene
CID 123274263
4-(2,3-difluoro-4-methylphenyl)butan-2-amine
CID 107514336
2,3-difluoro-1-methyl-4-[(E)-4-propylhept-5-enyl]benzene
CID 118861553
1-(2-chloro-3-fluorophenyl)hexan-3-ol
CID 112654007
1-cyclopropyl-3-(2,3-difluoro-4-methylphenyl)-N-propylpropan-1-amine
CID 107514366
3-(2,3-difluoro-4-methylphenyl)-1-phenylpropan-1-amine
CID 107514342
1-(3-chloro-4-methylphenyl)hexan-3-ol
CID 107561010
1-(2,3-difluoro-4-methylphenyl)-4-methylpentan-3-one
CID 107514321
1-cyclopropyl-3-(2,3-difluoro-4-methylphenyl)-N-ethylpropan-1-amine
CID 107514365
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-pentylbenzene
CID 146536354
1-(2-methylphenyl)decan-3-ol
CID 105085012
1-(5-fluoro-2-methylphenyl)-5-methylhexan-3-ol
CID 105374706

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-4-methylphenyl)hexan-3-ol?
The IUPAC name of 1-(2,3-difluoro-4-methylphenyl)hexan-3-ol (CID 107514399) is 1-(2,3-difluoro-4-methylphenyl)hexan-3-ol.
What is the SMILES notation for 1-(2,3-difluoro-4-methylphenyl)hexan-3-ol?
The canonical SMILES for 1-(2,3-difluoro-4-methylphenyl)hexan-3-ol is CCCC(O)CCc1ccc(C)c(F)c1F.
What is the InChIKey of 1-(2,3-difluoro-4-methylphenyl)hexan-3-ol?
The InChIKey is QCJQGDMDCQQFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O/c1-3-4-11(16)8-7-10-6-5-9(2)12(14)13(10)15/h5-6,11,16H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(2,3-difluoro-4-methylphenyl)hexan-3-ol?
1-(2,3-difluoro-4-methylphenyl)hexan-3-ol has a molecular weight of 228.28 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-4-methylphenyl)hexan-3-ol is sourced from PubChem (CID 107514399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).