(3E,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine

C9H12F3N — CID 89073720

IUPAC(3E,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
SMILESC=C(/C=C\C(N)=C/CC)C(F)(F)F
InChIInChI=1S/C9H12F3N/c1-3-4-8(13)6-5-7(2)9(10,11)12/h4-6H,2-3,13H2,1H3/b6-5-,8-4+
InChIKeyLNSTVBSGTVKIMO-QNMAEOQASA-N
MW191.20 g/mol
LogP2.91
Rot. Bonds3

About (3E,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine

(3E,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine (PubChem CID 89073720) has the molecular formula C9H12F3N and a molecular weight of 191.20 g/mol. Its IUPAC name is (3E,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine.

Molecular Properties

Compound Name(3E,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
PubChem CID89073720
Molecular FormulaC9H12F3N
Molecular Weight191.20 g/mol
Exact Mass191.09
IUPAC Name(3E,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
SMILESC=C(/C=C\C(N)=C/CC)C(F)(F)F
InChIInChI=1S/C9H12F3N/c1-3-4-8(13)6-5-7(2)9(10,11)12/h4-6H,2-3,13H2,1H3/b6-5-,8-4+
InChIKeyLNSTVBSGTVKIMO-QNMAEOQASA-N
XLogP2.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 52.91
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,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine?
The IUPAC name of (3E,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine (CID 89073720) is (3E,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine.
What is the SMILES notation for (3E,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine?
The canonical SMILES for (3E,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine is C=C(/C=C\C(N)=C/CC)C(F)(F)F.
What is the InChIKey of (3E,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine?
The InChIKey is LNSTVBSGTVKIMO-QNMAEOQASA-N. The full InChI is InChI=1S/C9H12F3N/c1-3-4-8(13)6-5-7(2)9(10,11)12/h4-6H,2-3,13H2,1H3/b6-5-,8-4+.
What are the key properties of (3E,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine?
(3E,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine has a molecular weight of 191.20 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine is sourced from PubChem (CID 89073720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).