4,4,4-trifluoro-2-methyl-2-(propan-2-ylamino)butanenitrile

C8H13F3N2 — CID 118103351

IUPAC4,4,4-trifluoro-2-methyl-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C)(C#N)CC(F)(F)F
InChIInChI=1S/C8H13F3N2/c1-6(2)13-7(3,5-12)4-8(9,10)11/h6,13H,4H2,1-3H3
InChIKeyCXGOQPOUBSPWQE-UHFFFAOYSA-N
MW194.20 g/mol
LogP2.22
Rot. Bonds3

About 4,4,4-trifluoro-2-methyl-2-(propan-2-ylamino)butanenitrile

4,4,4-trifluoro-2-methyl-2-(propan-2-ylamino)butanenitrile (PubChem CID 118103351) has the molecular formula C8H13F3N2 and a molecular weight of 194.20 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-methyl-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4,4,4-trifluoro-2-methyl-2-(propan-2-ylamino)butanenitrile
PubChem CID118103351
Molecular FormulaC8H13F3N2
Molecular Weight194.20 g/mol
Exact Mass194.10
IUPAC Name4,4,4-trifluoro-2-methyl-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C)(C#N)CC(F)(F)F
InChIInChI=1S/C8H13F3N2/c1-6(2)13-7(3,5-12)4-8(9,10)11/h6,13H,4H2,1-3H3
InChIKeyCXGOQPOUBSPWQE-UHFFFAOYSA-N
XLogP2.22
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Tert-butylamino)-4,4,5,5,5-pentafluoropentanenitrile
CID 20825451
2-(2,2,2-Trifluoroethylamino)pentanenitrile
CID 57313657
2-(2,2,2-Trifluoroethylamino)butanenitrile
CID 60997695
3-Methyl-2-(2,2,2-trifluoroethylamino)butanenitrile
CID 61317694
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-(methylamino)butanenitrile
CID 118104166
4,4,4-Trifluoro-3-(propan-2-ylamino)butanenitrile
CID 140629511
3-(Propan-2-ylamino)propanenitrile;1,1,1-trifluoroethane
CID 143050352
Ethane;4,4,4-trifluoro-2-methyl-2-(methylamino)butanenitrile
CID 145687445
(2S)-3-(3-fluoropropylamino)-2-methylbutanenitrile
CID 149303527
(3R)-3-(2-fluoroethylamino)-2-methylbutanenitrile
CID 153103547

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-methyl-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4,4,4-trifluoro-2-methyl-2-(propan-2-ylamino)butanenitrile (CID 118103351) is 4,4,4-trifluoro-2-methyl-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4,4,4-trifluoro-2-methyl-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4,4,4-trifluoro-2-methyl-2-(propan-2-ylamino)butanenitrile is CC(C)NC(C)(C#N)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2-methyl-2-(propan-2-ylamino)butanenitrile?
The InChIKey is CXGOQPOUBSPWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2/c1-6(2)13-7(3,5-12)4-8(9,10)11/h6,13H,4H2,1-3H3.
What are the key properties of 4,4,4-trifluoro-2-methyl-2-(propan-2-ylamino)butanenitrile?
4,4,4-trifluoro-2-methyl-2-(propan-2-ylamino)butanenitrile has a molecular weight of 194.20 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-methyl-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 118103351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).