1,1,1-trifluoro-N,5-dimethylhex-5-en-3-amine

C8H14F3N — CID 79180164

IUPAC1,1,1-trifluoro-N,5-dimethylhex-5-en-3-amine
SMILESC=C(C)CC(CC(F)(F)F)NC
InChIInChI=1S/C8H14F3N/c1-6(2)4-7(12-3)5-8(9,10)11/h7,12H,1,4-5H2,2-3H3
InChIKeyMZBMZKSZLKVLKU-UHFFFAOYSA-N
MW181.20 g/mol
LogP2.49
Rot. Bonds4

About 1,1,1-trifluoro-N,5-dimethylhex-5-en-3-amine

1,1,1-trifluoro-N,5-dimethylhex-5-en-3-amine (PubChem CID 79180164) has the molecular formula C8H14F3N and a molecular weight of 181.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-N,5-dimethylhex-5-en-3-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-N,5-dimethylhex-5-en-3-amine
PubChem CID79180164
Molecular FormulaC8H14F3N
Molecular Weight181.20 g/mol
Exact Mass181.11
IUPAC Name1,1,1-trifluoro-N,5-dimethylhex-5-en-3-amine
SMILESC=C(C)CC(CC(F)(F)F)NC
InChIInChI=1S/C8H14F3N/c1-6(2)4-7(12-3)5-8(9,10)11/h7,12H,1,4-5H2,2-3H3
InChIKeyMZBMZKSZLKVLKU-UHFFFAOYSA-N
XLogP2.49
TPSA12.03 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 ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-N,5-dimethylhex-5-en-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N,5-dimethylhex-5-en-3-amine?
The IUPAC name of 1,1,1-trifluoro-N,5-dimethylhex-5-en-3-amine (CID 79180164) is 1,1,1-trifluoro-N,5-dimethylhex-5-en-3-amine.
What is the SMILES notation for 1,1,1-trifluoro-N,5-dimethylhex-5-en-3-amine?
The canonical SMILES for 1,1,1-trifluoro-N,5-dimethylhex-5-en-3-amine is C=C(C)CC(CC(F)(F)F)NC.
What is the InChIKey of 1,1,1-trifluoro-N,5-dimethylhex-5-en-3-amine?
The InChIKey is MZBMZKSZLKVLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N/c1-6(2)4-7(12-3)5-8(9,10)11/h7,12H,1,4-5H2,2-3H3.
What are the key properties of 1,1,1-trifluoro-N,5-dimethylhex-5-en-3-amine?
1,1,1-trifluoro-N,5-dimethylhex-5-en-3-amine has a molecular weight of 181.20 g/mol, XLogP of 2.49, 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-N,5-dimethylhex-5-en-3-amine is sourced from PubChem (CID 79180164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).