N-butyl-1,1,1-trifluoropropan-2-imine

C7H12F3N — CID 123325308

IUPACN-butyl-1,1,1-trifluoropropan-2-imine
SMILESCCCC/N=C(\C)C(F)(F)F
InChIInChI=1S/C7H12F3N/c1-3-4-5-11-6(2)7(8,9)10/h3-5H2,1-2H3/b11-6+
InChIKeyNPQGEIZYFRGDIN-IZZDOVSWSA-N
MW167.17 g/mol
LogP2.81
Rot. Bonds3

About N-butyl-1,1,1-trifluoropropan-2-imine

N-butyl-1,1,1-trifluoropropan-2-imine (PubChem CID 123325308) has the molecular formula C7H12F3N and a molecular weight of 167.17 g/mol. Its IUPAC name is N-butyl-1,1,1-trifluoropropan-2-imine.

Molecular Properties

Compound NameN-butyl-1,1,1-trifluoropropan-2-imine
PubChem CID123325308
Molecular FormulaC7H12F3N
Molecular Weight167.17 g/mol
Exact Mass167.09
IUPAC NameN-butyl-1,1,1-trifluoropropan-2-imine
SMILESCCCC/N=C(\C)C(F)(F)F
InChIInChI=1S/C7H12F3N/c1-3-4-5-11-6(2)7(8,9)10/h3-5H2,1-2H3/b11-6+
InChIKeyNPQGEIZYFRGDIN-IZZDOVSWSA-N
XLogP2.81
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1,1,1-trifluoropropan-2-imine?
The IUPAC name of N-butyl-1,1,1-trifluoropropan-2-imine (CID 123325308) is N-butyl-1,1,1-trifluoropropan-2-imine.
What is the SMILES notation for N-butyl-1,1,1-trifluoropropan-2-imine?
The canonical SMILES for N-butyl-1,1,1-trifluoropropan-2-imine is CCCC/N=C(\C)C(F)(F)F.
What is the InChIKey of N-butyl-1,1,1-trifluoropropan-2-imine?
The InChIKey is NPQGEIZYFRGDIN-IZZDOVSWSA-N. The full InChI is InChI=1S/C7H12F3N/c1-3-4-5-11-6(2)7(8,9)10/h3-5H2,1-2H3/b11-6+.
What are the key properties of N-butyl-1,1,1-trifluoropropan-2-imine?
N-butyl-1,1,1-trifluoropropan-2-imine has a molecular weight of 167.17 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,1,1-trifluoropropan-2-imine is sourced from PubChem (CID 123325308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).