1-(2,6-difluoro-3-methylphenyl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol

C18H26F2O — CID 82803679

IUPAC1-(2,6-difluoro-3-methylphenyl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol
SMILESCCC(C)(C)C1CCC(O)(c2c(F)ccc(C)c2F)CC1
InChIInChI=1S/C18H26F2O/c1-5-17(3,4)13-8-10-18(21,11-9-13)15-14(19)7-6-12(2)16(15)20/h6-7,13,21H,5,8-11H2,1-4H3
InChIKeyXMPBOCKTMZIYBL-UHFFFAOYSA-N
MW296.40 g/mol
LogP5.09
Rot. Bonds3

About 1-(2,6-difluoro-3-methylphenyl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol

1-(2,6-difluoro-3-methylphenyl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol (PubChem CID 82803679) has the molecular formula C18H26F2O and a molecular weight of 296.40 g/mol. Its IUPAC name is 1-(2,6-difluoro-3-methylphenyl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol.

Molecular Properties

Compound Name1-(2,6-difluoro-3-methylphenyl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol
PubChem CID82803679
Molecular FormulaC18H26F2O
Molecular Weight296.40 g/mol
Exact Mass296.20
IUPAC Name1-(2,6-difluoro-3-methylphenyl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol
SMILESCCC(C)(C)C1CCC(O)(c2c(F)ccc(C)c2F)CC1
InChIInChI=1S/C18H26F2O/c1-5-17(3,4)13-8-10-18(21,11-9-13)15-14(19)7-6-12(2)16(15)20/h6-7,13,21H,5,8-11H2,1-4H3
InChIKeyXMPBOCKTMZIYBL-UHFFFAOYSA-N
XLogP5.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.40
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-3-methylphenyl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol?
The IUPAC name of 1-(2,6-difluoro-3-methylphenyl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol (CID 82803679) is 1-(2,6-difluoro-3-methylphenyl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol.
What is the SMILES notation for 1-(2,6-difluoro-3-methylphenyl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol?
The canonical SMILES for 1-(2,6-difluoro-3-methylphenyl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol is CCC(C)(C)C1CCC(O)(c2c(F)ccc(C)c2F)CC1.
What is the InChIKey of 1-(2,6-difluoro-3-methylphenyl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol?
The InChIKey is XMPBOCKTMZIYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2O/c1-5-17(3,4)13-8-10-18(21,11-9-13)15-14(19)7-6-12(2)16(15)20/h6-7,13,21H,5,8-11H2,1-4H3.
What are the key properties of 1-(2,6-difluoro-3-methylphenyl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol?
1-(2,6-difluoro-3-methylphenyl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol has a molecular weight of 296.40 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-3-methylphenyl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol is sourced from PubChem (CID 82803679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).