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

C11H19F3N2O — CID 107152141

IUPAC3,3,3-trifluoro-2-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]propanenitrile
SMILESCC(C)(C)CC(O)CNCC(C#N)C(F)(F)F
InChIInChI=1S/C11H19F3N2O/c1-10(2,3)4-9(17)7-16-6-8(5-15)11(12,13)14/h8-9,16-17H,4,6-7H2,1-3H3
InChIKeyKKYKAQSGPXBLLT-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.08
Rot. Bonds5

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

3,3,3-trifluoro-2-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]propanenitrile (PubChem CID 107152141) 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-4,4-dimethylpentyl)amino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]propanenitrile
PubChem CID107152141
Molecular FormulaC11H19F3N2O
Molecular Weight252.28 g/mol
Exact Mass252.14
IUPAC Name3,3,3-trifluoro-2-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]propanenitrile
SMILESCC(C)(C)CC(O)CNCC(C#N)C(F)(F)F
InChIInChI=1S/C11H19F3N2O/c1-10(2,3)4-9(17)7-16-6-8(5-15)11(12,13)14/h8-9,16-17H,4,6-7H2,1-3H3
InChIKeyKKYKAQSGPXBLLT-UHFFFAOYSA-N
XLogP2.08
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1-Trifluoro-3-(4-methylpentylamino)propan-2-ol
CID 63902298
5,5,5-Trifluoro-1-(2-methylpropylamino)pentan-2-ol
CID 65984218
2,4-Dimethyl-1-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentan-2-ol
CID 66174253
1,1-Difluoro-3-(4-methylpentylamino)propan-2-ol
CID 102672471
3,3,3-Trifluoro-2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]propanenitrile
CID 103367121
2-[[(2-Cyclopropyl-2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367277
3,3,3-Trifluoro-2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]propanenitrile
CID 103367369
3,3,3-Trifluoro-2-[(2-hydroxybutylamino)methyl]propanenitrile
CID 103367574
3,3,3-Trifluoro-2-[[(2-hydroxy-3-methylbutyl)amino]methyl]propanenitrile
CID 103367575
3,3,3-Trifluoro-2-[(2-hydroxypentylamino)methyl]propanenitrile
CID 103367581
3,3,3-Trifluoro-2-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]propanenitrile
CID 103367616
5-[(3,3-Difluoro-2-hydroxypropyl)amino]-4,4-dimethylpentanenitrile
CID 103731617

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]propanenitrile (CID 107152141) is 3,3,3-trifluoro-2-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]propanenitrile is CC(C)(C)CC(O)CNCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]propanenitrile?
The InChIKey is KKYKAQSGPXBLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O/c1-10(2,3)4-9(17)7-16-6-8(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-4,4-dimethylpentyl)amino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]propanenitrile has a molecular weight of 252.28 g/mol, XLogP of 2.08, 5 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-4,4-dimethylpentyl)amino]methyl]propanenitrile is sourced from PubChem (CID 107152141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).