3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanenitrile

C12H19F3N2O — CID 103367241

IUPAC3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanenitrile
SMILESCC1CCC(CO)(NCC(C#N)C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O/c1-9-2-4-11(8-18,5-3-9)17-7-10(6-16)12(13,14)15/h9-10,17-18H,2-5,7-8H2,1H3
InChIKeyWYCNUUHPKYJXCD-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.22
Rot. Bonds4

About 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanenitrile

3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanenitrile (PubChem CID 103367241) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanenitrile
PubChem CID103367241
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC Name3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanenitrile
SMILESCC1CCC(CO)(NCC(C#N)C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O/c1-9-2-4-11(8-18,5-3-9)17-7-10(6-16)12(13,14)15/h9-10,17-18H,2-5,7-8H2,1H3
InChIKeyWYCNUUHPKYJXCD-UHFFFAOYSA-N
XLogP2.22
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanenitrile with MolForge

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Related Compounds

2-Cyclohexyl-2-((2,2,2-trifluoroethyl)amino)propan-1-ol
CID 56794360
[1-(2,2,2-Trifluoroethylamino)cyclohexyl]methanol
CID 61044738
[4-Propyl-1-(2,2,2-trifluoroethylamino)cyclohexyl]methanol
CID 61045105
[4-Methyl-1-(2,2,2-trifluoroethylamino)cyclohexyl]methanol
CID 61045108
[4-Tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexyl]methanol
CID 61045651
[3-Methyl-1-(2,2,2-trifluoroethylamino)cyclohexyl]methanol
CID 61046195
[4-(2-Methylbutan-2-yl)-1-(2,2,2-trifluoroethylamino)cyclohexyl]methanol
CID 61046754
[4-Ethyl-1-(2,2,2-trifluoroethylamino)cyclohexyl]methanol
CID 61047317
[1-(2,2-Difluoroethylamino)cyclohexyl]methanol
CID 62520277
[1-(2,2-Difluoroethylamino)-3-methylcyclohexyl]methanol
CID 62552205
[4-Methyl-1-[3-(2,2,2-trifluoroethoxy)propylamino]cyclohexyl]methanol
CID 62552837
{1-[(2,2-Difluoroethyl)amino]-4-methylcyclohexyl}methanol
CID 62552847

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanenitrile (CID 103367241) is 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanenitrile is CC1CCC(CO)(NCC(C#N)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanenitrile?
The InChIKey is WYCNUUHPKYJXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O/c1-9-2-4-11(8-18,5-3-9)17-7-10(6-16)12(13,14)15/h9-10,17-18H,2-5,7-8H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanenitrile has a molecular weight of 264.29 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanenitrile is sourced from PubChem (CID 103367241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).