1,1,1-trifluoro-2-methylheptan-4-imine

C8H14F3N — CID 162584388

IUPAC1,1,1-trifluoro-2-methylheptan-4-imine
SMILES[H]/N=C(\CCC)CC(C)C(F)(F)F
InChIInChI=1S/C8H14F3N/c1-3-4-7(12)5-6(2)8(9,10)11/h6,12H,3-5H2,1-2H3/b12-7+
InChIKeyVEWWRASPXRRWHI-KPKJPENVSA-N
MW181.20 g/mol
LogP3.39
Rot. Bonds4

About 1,1,1-trifluoro-2-methylheptan-4-imine

1,1,1-trifluoro-2-methylheptan-4-imine (PubChem CID 162584388) has the molecular formula C8H14F3N and a molecular weight of 181.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methylheptan-4-imine.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methylheptan-4-imine
PubChem CID162584388
Molecular FormulaC8H14F3N
Molecular Weight181.20 g/mol
Exact Mass181.11
IUPAC Name1,1,1-trifluoro-2-methylheptan-4-imine
SMILES[H]/N=C(\CCC)CC(C)C(F)(F)F
InChIInChI=1S/C8H14F3N/c1-3-4-7(12)5-6(2)8(9,10)11/h6,12H,3-5H2,1-2H3/b12-7+
InChIKeyVEWWRASPXRRWHI-KPKJPENVSA-N
XLogP3.39
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 53.39
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 1,1,1-trifluoro-2-methylheptan-4-imine?
The IUPAC name of 1,1,1-trifluoro-2-methylheptan-4-imine (CID 162584388) is 1,1,1-trifluoro-2-methylheptan-4-imine.
What is the SMILES notation for 1,1,1-trifluoro-2-methylheptan-4-imine?
The canonical SMILES for 1,1,1-trifluoro-2-methylheptan-4-imine is [H]/N=C(\CCC)CC(C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-methylheptan-4-imine?
The InChIKey is VEWWRASPXRRWHI-KPKJPENVSA-N. The full InChI is InChI=1S/C8H14F3N/c1-3-4-7(12)5-6(2)8(9,10)11/h6,12H,3-5H2,1-2H3/b12-7+.
What are the key properties of 1,1,1-trifluoro-2-methylheptan-4-imine?
1,1,1-trifluoro-2-methylheptan-4-imine has a molecular weight of 181.20 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-methylheptan-4-imine is sourced from PubChem (CID 162584388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).