1-[(2,6-difluorophenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile

C16H19F2NO — CID 79136343

IUPAC1-[(2,6-difluorophenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(C(O)c2c(F)cccc2F)CC1
InChIInChI=1S/C16H19F2NO/c1-15(2)6-8-16(10-19,9-7-15)14(20)13-11(17)4-3-5-12(13)18/h3-5,14,20H,6-9H2,1-2H3
InChIKeySZUJISULOAHOGB-UHFFFAOYSA-N
MW279.33 g/mol
LogP4.11
Rot. Bonds2

About 1-[(2,6-difluorophenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile

1-[(2,6-difluorophenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 79136343) has the molecular formula C16H19F2NO and a molecular weight of 279.33 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile
PubChem CID79136343
Molecular FormulaC16H19F2NO
Molecular Weight279.33 g/mol
Exact Mass279.14
IUPAC Name1-[(2,6-difluorophenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(C(O)c2c(F)cccc2F)CC1
InChIInChI=1S/C16H19F2NO/c1-15(2)6-8-16(10-19,9-7-15)14(20)13-11(17)4-3-5-12(13)18/h3-5,14,20H,6-9H2,1-2H3
InChIKeySZUJISULOAHOGB-UHFFFAOYSA-N
XLogP4.11
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[hydroxy-(2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 79136881
1-[(2,5-dimethylphenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 79136535
(2,6-difluorophenyl)-(1-methylcyclopentyl)methanol
CID 115799747
1-[hydroxy-(4-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 79131144
1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
CID 79132656
1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 113472550
1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79132900
1-[(2,4-difluorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 80603513
1-[hydroxy-(5-methylthiophen-2-yl)methyl]cyclopropane-1-carbonitrile
CID 130513221
1-[hydroxy-(2,4,6-trimethylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80610344
1-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 104819037
[1-(aminomethyl)-4-methylcyclohexyl]-(2,6-difluorophenyl)methanol
CID 79137858

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(2,6-difluorophenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile (CID 79136343) is 1-[(2,6-difluorophenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(2,6-difluorophenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(2,6-difluorophenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile is CC1(C)CCC(C#N)(C(O)c2c(F)cccc2F)CC1.
What is the InChIKey of 1-[(2,6-difluorophenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is SZUJISULOAHOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO/c1-15(2)6-8-16(10-19,9-7-15)14(20)13-11(17)4-3-5-12(13)18/h3-5,14,20H,6-9H2,1-2H3.
What are the key properties of 1-[(2,6-difluorophenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile?
1-[(2,6-difluorophenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile has a molecular weight of 279.33 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79136343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).