1-(3-chloro-2-fluorophenyl)-4,6-dimethylheptan-2-ol

C15H22ClFO — CID 114200749

IUPAC1-(3-chloro-2-fluorophenyl)-4,6-dimethylheptan-2-ol
SMILESCC(C)CC(C)CC(O)Cc1cccc(Cl)c1F
InChIInChI=1S/C15H22ClFO/c1-10(2)7-11(3)8-13(18)9-12-5-4-6-14(16)15(12)17/h4-6,10-11,13,18H,7-9H2,1-3H3
InChIKeyLKMKBJRZIZHATR-UHFFFAOYSA-N
MW272.79 g/mol
LogP4.45
Rot. Bonds6

About 1-(3-chloro-2-fluorophenyl)-4,6-dimethylheptan-2-ol

1-(3-chloro-2-fluorophenyl)-4,6-dimethylheptan-2-ol (PubChem CID 114200749) has the molecular formula C15H22ClFO and a molecular weight of 272.79 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-4,6-dimethylheptan-2-ol.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-4,6-dimethylheptan-2-ol
PubChem CID114200749
Molecular FormulaC15H22ClFO
Molecular Weight272.79 g/mol
Exact Mass272.13
IUPAC Name1-(3-chloro-2-fluorophenyl)-4,6-dimethylheptan-2-ol
SMILESCC(C)CC(C)CC(O)Cc1cccc(Cl)c1F
InChIInChI=1S/C15H22ClFO/c1-10(2)7-11(3)8-13(18)9-12-5-4-6-14(16)15(12)17/h4-6,10-11,13,18H,7-9H2,1-3H3
InChIKeyLKMKBJRZIZHATR-UHFFFAOYSA-N
XLogP4.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.79
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chloro-2-fluorophenyl)-4-methylpentan-2-ol
CID 82802177
1-(3-chloro-2-fluorophenyl)-4-methylheptan-2-ol
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1-(3-chloro-2-fluorophenyl)-6-methylheptan-2-ol
CID 83160800
1-chloro-3-(4-chloro-2-methylpentyl)-2-fluorobenzene
CID 102862274
1-(3-chloro-2-fluorophenyl)hex-4-yn-2-ol
CID 82802719
1-(3-chloro-2-fluorophenyl)-3-(2,3-difluorophenyl)propan-2-ol
CID 82806467
1-(2,3-difluorophenyl)-4-methylpentan-2-ol
CID 62606503
1-(3-bromo-2-methylpropyl)-3-chloro-2-fluorobenzene
CID 102863780
1-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 82803053
1-(3-chloro-2-fluorophenyl)butane-2,3-diol
CID 103452798
1-(3-chloro-2-fluorophenyl)-3-(2-methylphenyl)propan-2-ol
CID 82803418
1-(3-chloro-2-fluorophenyl)-4-methylpent-4-en-2-ol
CID 82803294

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-4,6-dimethylheptan-2-ol?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-4,6-dimethylheptan-2-ol (CID 114200749) is 1-(3-chloro-2-fluorophenyl)-4,6-dimethylheptan-2-ol.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-4,6-dimethylheptan-2-ol?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-4,6-dimethylheptan-2-ol is CC(C)CC(C)CC(O)Cc1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-4,6-dimethylheptan-2-ol?
The InChIKey is LKMKBJRZIZHATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFO/c1-10(2)7-11(3)8-13(18)9-12-5-4-6-14(16)15(12)17/h4-6,10-11,13,18H,7-9H2,1-3H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-4,6-dimethylheptan-2-ol?
1-(3-chloro-2-fluorophenyl)-4,6-dimethylheptan-2-ol has a molecular weight of 272.79 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-4,6-dimethylheptan-2-ol is sourced from PubChem (CID 114200749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).