(3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-3-amine

C8H12F3N — CID 142077871

IUPAC(3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-3-amine
SMILESCC/C(N)=C\C=C(/C)C(F)(F)F
InChIInChI=1S/C8H12F3N/c1-3-7(12)5-4-6(2)8(9,10)11/h4-5H,3,12H2,1-2H3/b6-4+,7-5+
InChIKeyCYQKKXJINNSKMP-YDFGWWAZSA-N
MW179.19 g/mol
LogP2.75
Rot. Bonds2

About (3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-3-amine

(3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-3-amine (PubChem CID 142077871) has the molecular formula C8H12F3N and a molecular weight of 179.19 g/mol. Its IUPAC name is (3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-3-amine.

Molecular Properties

Compound Name(3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-3-amine
PubChem CID142077871
Molecular FormulaC8H12F3N
Molecular Weight179.19 g/mol
Exact Mass179.09
IUPAC Name(3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-3-amine
SMILESCC/C(N)=C\C=C(/C)C(F)(F)F
InChIInChI=1S/C8H12F3N/c1-3-7(12)5-4-6(2)8(9,10)11/h4-5H,3,12H2,1-2H3/b6-4+,7-5+
InChIKeyCYQKKXJINNSKMP-YDFGWWAZSA-N
XLogP2.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.19
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-3-amine?
The IUPAC name of (3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-3-amine (CID 142077871) is (3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-3-amine.
What is the SMILES notation for (3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-3-amine?
The canonical SMILES for (3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-3-amine is CC/C(N)=C\C=C(/C)C(F)(F)F.
What is the InChIKey of (3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-3-amine?
The InChIKey is CYQKKXJINNSKMP-YDFGWWAZSA-N. The full InChI is InChI=1S/C8H12F3N/c1-3-7(12)5-4-6(2)8(9,10)11/h4-5H,3,12H2,1-2H3/b6-4+,7-5+.
What are the key properties of (3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-3-amine?
(3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-3-amine has a molecular weight of 179.19 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-7,7,7-trifluoro-6-methylhepta-3,5-dien-3-amine is sourced from PubChem (CID 142077871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).