(3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine

C12H18F3N — CID 142211333

IUPAC(3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine
SMILESC=C(/C=C\C/C=C(\C)C(F)(F)F)N(C)CC
InChIInChI=1S/C12H18F3N/c1-5-16(4)11(3)9-7-6-8-10(2)12(13,14)15/h7-9H,3,5-6H2,1-2,4H3/b9-7-,10-8+
InChIKeyCUMBEZWJUDRIQF-FKJILZIQSA-N
MW233.28 g/mol
LogP3.91
Rot. Bonds5

About (3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine

(3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine (PubChem CID 142211333) has the molecular formula C12H18F3N and a molecular weight of 233.28 g/mol. Its IUPAC name is (3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine.

Molecular Properties

Compound Name(3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine
PubChem CID142211333
Molecular FormulaC12H18F3N
Molecular Weight233.28 g/mol
Exact Mass233.14
IUPAC Name(3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine
SMILESC=C(/C=C\C/C=C(\C)C(F)(F)F)N(C)CC
InChIInChI=1S/C12H18F3N/c1-5-16(4)11(3)9-7-6-8-10(2)12(13,14)15/h7-9H,3,5-6H2,1-2,4H3/b9-7-,10-8+
InChIKeyCUMBEZWJUDRIQF-FKJILZIQSA-N
XLogP3.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine?
The IUPAC name of (3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine (CID 142211333) is (3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine.
What is the SMILES notation for (3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine?
The canonical SMILES for (3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine is C=C(/C=C\C/C=C(\C)C(F)(F)F)N(C)CC.
What is the InChIKey of (3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine?
The InChIKey is CUMBEZWJUDRIQF-FKJILZIQSA-N. The full InChI is InChI=1S/C12H18F3N/c1-5-16(4)11(3)9-7-6-8-10(2)12(13,14)15/h7-9H,3,5-6H2,1-2,4H3/b9-7-,10-8+.
What are the key properties of (3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine?
(3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine has a molecular weight of 233.28 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine is sourced from PubChem (CID 142211333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).