4-[methyl(2,2,2-trifluoroethyl)amino]butanenitrile

C7H11F3N2 — CID 60891185

IUPAC4-[methyl(2,2,2-trifluoroethyl)amino]butanenitrile
SMILESCN(CCCC#N)CC(F)(F)F
InChIInChI=1S/C7H11F3N2/c1-12(5-3-2-4-11)6-7(8,9)10/h2-3,5-6H2,1H3
InChIKeyNTMKITNHIAJUMZ-UHFFFAOYSA-N
MW180.17 g/mol
LogP1.78
Rot. Bonds4

About 4-[methyl(2,2,2-trifluoroethyl)amino]butanenitrile

4-[methyl(2,2,2-trifluoroethyl)amino]butanenitrile (PubChem CID 60891185) has the molecular formula C7H11F3N2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 4-[methyl(2,2,2-trifluoroethyl)amino]butanenitrile.

Molecular Properties

Compound Name4-[methyl(2,2,2-trifluoroethyl)amino]butanenitrile
PubChem CID60891185
Molecular FormulaC7H11F3N2
Molecular Weight180.17 g/mol
Exact Mass180.09
IUPAC Name4-[methyl(2,2,2-trifluoroethyl)amino]butanenitrile
SMILESCN(CCCC#N)CC(F)(F)F
InChIInChI=1S/C7H11F3N2/c1-12(5-3-2-4-11)6-7(8,9)10/h2-3,5-6H2,1H3
InChIKeyNTMKITNHIAJUMZ-UHFFFAOYSA-N
XLogP1.78
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2,2,2-trifluoroethyl)amino]butanenitrile?
The IUPAC name of 4-[methyl(2,2,2-trifluoroethyl)amino]butanenitrile (CID 60891185) is 4-[methyl(2,2,2-trifluoroethyl)amino]butanenitrile.
What is the SMILES notation for 4-[methyl(2,2,2-trifluoroethyl)amino]butanenitrile?
The canonical SMILES for 4-[methyl(2,2,2-trifluoroethyl)amino]butanenitrile is CN(CCCC#N)CC(F)(F)F.
What is the InChIKey of 4-[methyl(2,2,2-trifluoroethyl)amino]butanenitrile?
The InChIKey is NTMKITNHIAJUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2/c1-12(5-3-2-4-11)6-7(8,9)10/h2-3,5-6H2,1H3.
What are the key properties of 4-[methyl(2,2,2-trifluoroethyl)amino]butanenitrile?
4-[methyl(2,2,2-trifluoroethyl)amino]butanenitrile has a molecular weight of 180.17 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2,2,2-trifluoroethyl)amino]butanenitrile is sourced from PubChem (CID 60891185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).