3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile

C7H11F3N2 — CID 61317694

IUPAC3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile
SMILESCC(C)C(C#N)NCC(F)(F)F
InChIInChI=1S/C7H11F3N2/c1-5(2)6(3-11)12-4-7(8,9)10/h5-6,12H,4H2,1-2H3
InChIKeyMVZUYFMURNLNNO-UHFFFAOYSA-N
MW180.17 g/mol
LogP1.69
Rot. Bonds3

About 3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile

3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile (PubChem CID 61317694) has the molecular formula C7H11F3N2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile.

Molecular Properties

Compound Name3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile
PubChem CID61317694
Molecular FormulaC7H11F3N2
Molecular Weight180.17 g/mol
Exact Mass180.09
IUPAC Name3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile
SMILESCC(C)C(C#N)NCC(F)(F)F
InChIInChI=1S/C7H11F3N2/c1-5(2)6(3-11)12-4-7(8,9)10/h5-6,12H,4H2,1-2H3
InChIKeyMVZUYFMURNLNNO-UHFFFAOYSA-N
XLogP1.69
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Methyl-2-(methylamino)butanenitrile
CID 15677238
(3-Methylbutan-2-yl)(2,2,2-trifluoroethyl)amine
CID 24708019
(2R)-3-methyl-N-(2,2,2-trifluoroethyl)butan-2-amine
CID 28210479
2-(2,2,2-Trifluoroethylamino)pentanenitrile
CID 57313657
N-(2,2-difluoroethyl)-3-methylbutan-2-amine
CID 60922159
2-(2,2,2-Trifluoroethylamino)butanenitrile
CID 60997695
N-ethyl-1,1,1-trifluoro-3-methylbutan-2-amine
CID 66207199
3-(1,1-Difluoropropan-2-ylamino)propanenitrile
CID 102868148
3-(4,4,4-Trifluorobutan-2-ylamino)propanenitrile
CID 107168026
4,4,4-Trifluoro-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 118103351
4,4,4-Trifluoro-2-methyl-2-(methylamino)butanenitrile
CID 118104166
4,4,4-Trifluoro-3-(methylamino)butanenitrile
CID 123554729

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile?
The IUPAC name of 3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile (CID 61317694) is 3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile.
What is the SMILES notation for 3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile?
The canonical SMILES for 3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile is CC(C)C(C#N)NCC(F)(F)F.
What is the InChIKey of 3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile?
The InChIKey is MVZUYFMURNLNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2/c1-5(2)6(3-11)12-4-7(8,9)10/h5-6,12H,4H2,1-2H3.
What are the key properties of 3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile?
3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile has a molecular weight of 180.17 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile is sourced from PubChem (CID 61317694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).