3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanenitrile

C11H19F3N2 — CID 103367824

IUPAC3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanenitrile
SMILESCC(C)CC(C)N(C)CC(C#N)C(F)(F)F
InChIInChI=1S/C11H19F3N2/c1-8(2)5-9(3)16(4)7-10(6-15)11(12,13)14/h8-10H,5,7H2,1-4H3
InChIKeyIYRHOYUXIXLHHA-UHFFFAOYSA-N
MW236.28 g/mol
LogP3.05
Rot. Bonds5

About 3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanenitrile

3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanenitrile (PubChem CID 103367824) has the molecular formula C11H19F3N2 and a molecular weight of 236.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanenitrile
PubChem CID103367824
Molecular FormulaC11H19F3N2
Molecular Weight236.28 g/mol
Exact Mass236.15
IUPAC Name3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanenitrile
SMILESCC(C)CC(C)N(C)CC(C#N)C(F)(F)F
InChIInChI=1S/C11H19F3N2/c1-8(2)5-9(3)16(4)7-10(6-15)11(12,13)14/h8-10H,5,7H2,1-4H3
InChIKeyIYRHOYUXIXLHHA-UHFFFAOYSA-N
XLogP3.05
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,1-trifluoro-N,N,4-trimethylpentan-2-amine
CID 90999431
(2S)-N,4-dimethyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]pentan-2-amine
CID 153298605
(2R)-N,4-dimethyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]pentan-2-amine
CID 153298777
N,2,4-trimethyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]pentan-2-amine
CID 153298837
N,2-dimethyl-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]pentan-2-amine
CID 156566522
N,2-dimethyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]pentan-2-amine
CID 156566524
N,3-dimethyl-N-(2,2,2-trifluoroethyl)butan-2-amine;methane;1,1,1-trifluoro-N,N,4-trimethylpentan-2-amine
CID 158047252
(2S)-1,1,1-trifluoro-N,4-dimethyl-N-propan-2-ylpentan-2-amine
CID 160649033
1,1,1-trifluoro-N,4-dimethyl-N-propan-2-ylpentan-2-amine
CID 160649034
(2R)-1,1,1-trifluoro-N,4-dimethyl-N-propan-2-ylpentan-2-amine
CID 160649035
N,3-dimethyl-N-(2,2,2-trifluoroethyl)butan-2-amine;1,1,1-trifluoro-N,N,4-trimethylpentan-2-amine
CID 160805442
1,1,1-trifluoro-N,4-dimethyl-N-(4-methylpentyl)pentan-2-amine
CID 163278200

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanenitrile (CID 103367824) is 3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanenitrile is CC(C)CC(C)N(C)CC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanenitrile?
The InChIKey is IYRHOYUXIXLHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2/c1-8(2)5-9(3)16(4)7-10(6-15)11(12,13)14/h8-10H,5,7H2,1-4H3.
What are the key properties of 3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanenitrile has a molecular weight of 236.28 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanenitrile is sourced from PubChem (CID 103367824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).