1-(2-chloro-3-fluorophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol

C13H15ClF4O — CID 116535931

IUPAC1-(2-chloro-3-fluorophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol
SMILESCC(O)(CCCC(F)(F)F)Cc1cccc(F)c1Cl
InChIInChI=1S/C13H15ClF4O/c1-12(19,6-3-7-13(16,17)18)8-9-4-2-5-10(15)11(9)14/h2,4-5,19H,3,6-8H2,1H3
InChIKeyZBMKXAPMIITUSN-UHFFFAOYSA-N
MW298.71 g/mol
LogP4.51
Rot. Bonds5

About 1-(2-chloro-3-fluorophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol

1-(2-chloro-3-fluorophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol (PubChem CID 116535931) has the molecular formula C13H15ClF4O and a molecular weight of 298.71 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol
PubChem CID116535931
Molecular FormulaC13H15ClF4O
Molecular Weight298.71 g/mol
Exact Mass298.07
IUPAC Name1-(2-chloro-3-fluorophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol
SMILESCC(O)(CCCC(F)(F)F)Cc1cccc(F)c1Cl
InChIInChI=1S/C13H15ClF4O/c1-12(19,6-3-7-13(16,17)18)8-9-4-2-5-10(15)11(9)14/h2,4-5,19H,3,6-8H2,1H3
InChIKeyZBMKXAPMIITUSN-UHFFFAOYSA-N
XLogP4.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.71
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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1-(2-chloro-3-fluorophenyl)-2-methyl-3-(2-methylpropylamino)propan-2-ol
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1-(2-fluorophenyl)-2-methylhexan-2-ol
CID 114832673
1-(2-chloro-3-fluorophenyl)-2-cyclopropylpropan-2-ol
CID 112652956
1-(2,3-difluorophenyl)-2-methylheptan-2-ol
CID 80557812
1-(2-chloro-3-fluorophenyl)-2-phenylpentan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol (CID 116535931) is 1-(2-chloro-3-fluorophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol is CC(O)(CCCC(F)(F)F)Cc1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol?
The InChIKey is ZBMKXAPMIITUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF4O/c1-12(19,6-3-7-13(16,17)18)8-9-4-2-5-10(15)11(9)14/h2,4-5,19H,3,6-8H2,1H3.
What are the key properties of 1-(2-chloro-3-fluorophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol?
1-(2-chloro-3-fluorophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol has a molecular weight of 298.71 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol is sourced from PubChem (CID 116535931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).