2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile

C16H28F2N2O — CID 107479694

IUPAC2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(N(CCO)CC(F)F)C1
InChIInChI=1S/C16H28F2N2O/c1-4-16(2,3)13-6-5-12(10-19)14(9-13)20(7-8-21)11-15(17)18/h12-15,21H,4-9,11H2,1-3H3
InChIKeyXJNMWMHECHXVCG-UHFFFAOYSA-N
MW302.41 g/mol
LogP3.29
Rot. Bonds7

About 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile

2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile (PubChem CID 107479694) has the molecular formula C16H28F2N2O and a molecular weight of 302.41 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
PubChem CID107479694
Molecular FormulaC16H28F2N2O
Molecular Weight302.41 g/mol
Exact Mass302.22
IUPAC Name2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(N(CCO)CC(F)F)C1
InChIInChI=1S/C16H28F2N2O/c1-4-16(2,3)13-6-5-12(10-19)14(9-13)20(7-8-21)11-15(17)18/h12-15,21H,4-9,11H2,1-3H3
InChIKeyXJNMWMHECHXVCG-UHFFFAOYSA-N
XLogP3.29
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile (CID 107479694) is 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile is CCC(C)(C)C1CCC(C#N)C(N(CCO)CC(F)F)C1.
What is the InChIKey of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
The InChIKey is XJNMWMHECHXVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F2N2O/c1-4-16(2,3)13-6-5-12(10-19)14(9-13)20(7-8-21)11-15(17)18/h12-15,21H,4-9,11H2,1-3H3.
What are the key properties of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile has a molecular weight of 302.41 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 107479694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).