5,5,5-trifluoropentan-1-imine

C5H8F3N — CID 141176451

IUPAC5,5,5-trifluoropentan-1-imine
SMILES[H]/N=C/CCCC(F)(F)F
InChIInChI=1S/C5H8F3N/c6-5(7,8)3-1-2-4-9/h4,9H,1-3H2/b9-4+
InChIKeyNQTGEEQKCKDVJW-RUDMXATFSA-N
MW139.12 g/mol
LogP2.37
Rot. Bonds3

About 5,5,5-trifluoropentan-1-imine

5,5,5-trifluoropentan-1-imine (PubChem CID 141176451) has the molecular formula C5H8F3N and a molecular weight of 139.12 g/mol. Its IUPAC name is 5,5,5-trifluoropentan-1-imine.

Molecular Properties

Compound Name5,5,5-trifluoropentan-1-imine
PubChem CID141176451
Molecular FormulaC5H8F3N
Molecular Weight139.12 g/mol
Exact Mass139.06
IUPAC Name5,5,5-trifluoropentan-1-imine
SMILES[H]/N=C/CCCC(F)(F)F
InChIInChI=1S/C5H8F3N/c6-5(7,8)3-1-2-4-9/h4,9H,1-3H2/b9-4+
InChIKeyNQTGEEQKCKDVJW-RUDMXATFSA-N
XLogP2.37
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.12
LogP ≤ 52.37
H-Bond Donors ≤ 51
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 5,5,5-trifluoropentan-1-imine?
The IUPAC name of 5,5,5-trifluoropentan-1-imine (CID 141176451) is 5,5,5-trifluoropentan-1-imine.
What is the SMILES notation for 5,5,5-trifluoropentan-1-imine?
The canonical SMILES for 5,5,5-trifluoropentan-1-imine is [H]/N=C/CCCC(F)(F)F.
What is the InChIKey of 5,5,5-trifluoropentan-1-imine?
The InChIKey is NQTGEEQKCKDVJW-RUDMXATFSA-N. The full InChI is InChI=1S/C5H8F3N/c6-5(7,8)3-1-2-4-9/h4,9H,1-3H2/b9-4+.
What are the key properties of 5,5,5-trifluoropentan-1-imine?
5,5,5-trifluoropentan-1-imine has a molecular weight of 139.12 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoropentan-1-imine is sourced from PubChem (CID 141176451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).