N-(1,1,1-trifluoropropan-2-yl)butan-1-imine

C7H12F3N — CID 90728305

IUPACN-(1,1,1-trifluoropropan-2-yl)butan-1-imine
SMILESCCC/C=N/C(C)C(F)(F)F
InChIInChI=1S/C7H12F3N/c1-3-4-5-11-6(2)7(8,9)10/h5-6H,3-4H2,1-2H3/b11-5+
InChIKeyPUNKTHIUTKKTPK-VZUCSPMQSA-N
MW167.17 g/mol
LogP2.81
Rot. Bonds3

About N-(1,1,1-trifluoropropan-2-yl)butan-1-imine

N-(1,1,1-trifluoropropan-2-yl)butan-1-imine (PubChem CID 90728305) has the molecular formula C7H12F3N and a molecular weight of 167.17 g/mol. Its IUPAC name is N-(1,1,1-trifluoropropan-2-yl)butan-1-imine.

Molecular Properties

Compound NameN-(1,1,1-trifluoropropan-2-yl)butan-1-imine
PubChem CID90728305
Molecular FormulaC7H12F3N
Molecular Weight167.17 g/mol
Exact Mass167.09
IUPAC NameN-(1,1,1-trifluoropropan-2-yl)butan-1-imine
SMILESCCC/C=N/C(C)C(F)(F)F
InChIInChI=1S/C7H12F3N/c1-3-4-5-11-6(2)7(8,9)10/h5-6H,3-4H2,1-2H3/b11-5+
InChIKeyPUNKTHIUTKKTPK-VZUCSPMQSA-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': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,1,1-trifluoropropan-2-yl)butan-1-imine?
The IUPAC name of N-(1,1,1-trifluoropropan-2-yl)butan-1-imine (CID 90728305) is N-(1,1,1-trifluoropropan-2-yl)butan-1-imine.
What is the SMILES notation for N-(1,1,1-trifluoropropan-2-yl)butan-1-imine?
The canonical SMILES for N-(1,1,1-trifluoropropan-2-yl)butan-1-imine is CCC/C=N/C(C)C(F)(F)F.
What is the InChIKey of N-(1,1,1-trifluoropropan-2-yl)butan-1-imine?
The InChIKey is PUNKTHIUTKKTPK-VZUCSPMQSA-N. The full InChI is InChI=1S/C7H12F3N/c1-3-4-5-11-6(2)7(8,9)10/h5-6H,3-4H2,1-2H3/b11-5+.
What are the key properties of N-(1,1,1-trifluoropropan-2-yl)butan-1-imine?
N-(1,1,1-trifluoropropan-2-yl)butan-1-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-(1,1,1-trifluoropropan-2-yl)butan-1-imine is sourced from PubChem (CID 90728305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).