3,3,3-trifluoro-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanenitrile

C13H21F3N2O — CID 103367343

IUPAC3,3,3-trifluoro-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanenitrile
SMILESCC1(C)CCC(O)(CNCC(C#N)C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O/c1-11(2)3-5-12(19,6-4-11)9-18-8-10(7-17)13(14,15)16/h10,18-19H,3-6,8-9H2,1-2H3
InChIKeyDAHYTEJEJGSLHR-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.61
Rot. Bonds4

About 3,3,3-trifluoro-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanenitrile

3,3,3-trifluoro-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanenitrile (PubChem CID 103367343) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanenitrile
PubChem CID103367343
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name3,3,3-trifluoro-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanenitrile
SMILESCC1(C)CCC(O)(CNCC(C#N)C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O/c1-11(2)3-5-12(19,6-4-11)9-18-8-10(7-17)13(14,15)16/h10,18-19H,3-6,8-9H2,1-2H3
InChIKeyDAHYTEJEJGSLHR-UHFFFAOYSA-N
XLogP2.61
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-dimethyl-1-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]cyclohexan-1-ol
CID 65120554
3,3,3-trifluoro-2-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]propanenitrile
CID 106100709
3,3,3-trifluoro-2-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]propanenitrile
CID 103367397
3-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid
CID 103253725
2-[2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethoxy]propanenitrile
CID 114266152
3,3,3-trifluoro-2-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]propanenitrile
CID 103367626
1-[(2-ethylhexylamino)methyl]-4,4-dimethylcyclohexan-1-ol
CID 65121102
2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-3,3,3-trifluoropropanenitrile
CID 106147696
3,3,3-trifluoro-2-[[(3-hydroxycyclobutyl)methylamino]methyl]propanenitrile
CID 103367367
N-[2-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]acetamide
CID 103367047
3,3,3-trifluoro-2-[[(4-methylcyclohexyl)amino]methyl]propanenitrile
CID 103366950
4,4-dimethyl-1-(methylaminomethyl)cycloheptan-1-ol
CID 65087135

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanenitrile (CID 103367343) is 3,3,3-trifluoro-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanenitrile is CC1(C)CCC(O)(CNCC(C#N)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanenitrile?
The InChIKey is DAHYTEJEJGSLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-11(2)3-5-12(19,6-4-11)9-18-8-10(7-17)13(14,15)16/h10,18-19H,3-6,8-9H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanenitrile has a molecular weight of 278.32 g/mol, XLogP of 2.61, 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-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanenitrile is sourced from PubChem (CID 103367343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).