3,3,3-trifluoro-2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]propanenitrile

C11H19F3N2O — CID 103367369

IUPAC3,3,3-trifluoro-2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]propanenitrile
SMILESCC(C)CC(C)(O)CNCC(C#N)C(F)(F)F
InChIInChI=1S/C11H19F3N2O/c1-8(2)4-10(3,17)7-16-6-9(5-15)11(12,13)14/h8-9,16-17H,4,6-7H2,1-3H3
InChIKeyWNNSLDQFLNNVCQ-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.08
Rot. Bonds6

About 3,3,3-trifluoro-2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]propanenitrile

3,3,3-trifluoro-2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]propanenitrile (PubChem CID 103367369) has the molecular formula C11H19F3N2O and a molecular weight of 252.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]propanenitrile
PubChem CID103367369
Molecular FormulaC11H19F3N2O
Molecular Weight252.28 g/mol
Exact Mass252.14
IUPAC Name3,3,3-trifluoro-2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]propanenitrile
SMILESCC(C)CC(C)(O)CNCC(C#N)C(F)(F)F
InChIInChI=1S/C11H19F3N2O/c1-8(2)4-10(3,17)7-16-6-9(5-15)11(12,13)14/h8-9,16-17H,4,6-7H2,1-3H3
InChIKeyWNNSLDQFLNNVCQ-UHFFFAOYSA-N
XLogP2.08
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-Difluoro-2,4-dimethyl-1-(methylamino)pentan-2-ol
CID 156547546
3,3-Difluoro-1-[(2-methylpropylamino)methyl]cyclobutan-1-ol
CID 176752780
5,5,5-Trifluoro-2-methyl-1-(propan-2-ylamino)pentan-2-ol
CID 66037252
5,5,5-Trifluoro-2-methyl-1-(propylamino)pentan-2-ol
CID 66037473
1-(Ethylamino)-5,5,5-trifluoro-2-methylpentan-2-ol
CID 66037935
1-(Tert-butylamino)-5,5,5-trifluoro-2-methylpentan-2-ol
CID 66038219
5,5,5-Trifluoro-2-methyl-1-(2-methylpropylamino)pentan-2-ol
CID 66039667
2,4-Dimethyl-1-(3,3,3-trifluoropropylamino)pentan-2-ol
CID 66171657
1-(2,2-Difluoroethylamino)-2,4-dimethylpentan-2-ol
CID 66174062
2,4-Dimethyl-1-(2,2,2-trifluoroethylamino)pentan-2-ol
CID 66174463
1-(2-Fluoroethylamino)-2,4-dimethylpentan-2-ol
CID 80694211
1-(3-Fluoropropylamino)-2,4-dimethylpentan-2-ol
CID 81105415

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]propanenitrile (CID 103367369) is 3,3,3-trifluoro-2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]propanenitrile is CC(C)CC(C)(O)CNCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]propanenitrile?
The InChIKey is WNNSLDQFLNNVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O/c1-8(2)4-10(3,17)7-16-6-9(5-15)11(12,13)14/h8-9,16-17H,4,6-7H2,1-3H3.
What are the key properties of 3,3,3-trifluoro-2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]propanenitrile has a molecular weight of 252.28 g/mol, XLogP of 2.08, 6 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-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]propanenitrile is sourced from PubChem (CID 103367369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).