4,4,4-trifluorobutan-2-imine

C4H6F3N — CID 89064103

IUPAC4,4,4-trifluorobutan-2-imine
SMILES[H]/N=C(\C)CC(F)(F)F
InChIInChI=1S/C4H6F3N/c1-3(8)2-4(5,6)7/h8H,2H2,1H3/b8-3+
InChIKeyCOMYNMHOPYEBQP-FPYGCLRLSA-N
MW125.09 g/mol
LogP1.98
Rot. Bonds1

About 4,4,4-trifluorobutan-2-imine

4,4,4-trifluorobutan-2-imine (PubChem CID 89064103) has the molecular formula C4H6F3N and a molecular weight of 125.09 g/mol. Its IUPAC name is 4,4,4-trifluorobutan-2-imine.

Molecular Properties

Compound Name4,4,4-trifluorobutan-2-imine
PubChem CID89064103
Molecular FormulaC4H6F3N
Molecular Weight125.09 g/mol
Exact Mass125.05
IUPAC Name4,4,4-trifluorobutan-2-imine
SMILES[H]/N=C(\C)CC(F)(F)F
InChIInChI=1S/C4H6F3N/c1-3(8)2-4(5,6)7/h8H,2H2,1H3/b8-3+
InChIKeyCOMYNMHOPYEBQP-FPYGCLRLSA-N
XLogP1.98
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.09
LogP ≤ 51.98
H-Bond Donors ≤ 51
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 4,4,4-trifluorobutan-2-imine?
The IUPAC name of 4,4,4-trifluorobutan-2-imine (CID 89064103) is 4,4,4-trifluorobutan-2-imine.
What is the SMILES notation for 4,4,4-trifluorobutan-2-imine?
The canonical SMILES for 4,4,4-trifluorobutan-2-imine is [H]/N=C(\C)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobutan-2-imine?
The InChIKey is COMYNMHOPYEBQP-FPYGCLRLSA-N. The full InChI is InChI=1S/C4H6F3N/c1-3(8)2-4(5,6)7/h8H,2H2,1H3/b8-3+.
What are the key properties of 4,4,4-trifluorobutan-2-imine?
4,4,4-trifluorobutan-2-imine has a molecular weight of 125.09 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutan-2-imine is sourced from PubChem (CID 89064103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).