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

C9H13F2N — CID 89205392

IUPAC(3E,5Z)-4-(difluoromethyl)octa-3,5,7-trien-3-amine
SMILESC=C/C=C\C(=C(/N)CC)C(F)F
InChIInChI=1S/C9H13F2N/c1-3-5-6-7(9(10)11)8(12)4-2/h3,5-6,9H,1,4,12H2,2H3/b6-5-,8-7+
InChIKeyWVCGDVAPMJGJPN-IGTJQSIKSA-N
MW173.21 g/mol
LogP2.62
Rot. Bonds4

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

(3E,5Z)-4-(difluoromethyl)octa-3,5,7-trien-3-amine (PubChem CID 89205392) has the molecular formula C9H13F2N and a molecular weight of 173.21 g/mol. Its IUPAC name is (3E,5Z)-4-(difluoromethyl)octa-3,5,7-trien-3-amine.

Molecular Properties

Compound Name(3E,5Z)-4-(difluoromethyl)octa-3,5,7-trien-3-amine
PubChem CID89205392
Molecular FormulaC9H13F2N
Molecular Weight173.21 g/mol
Exact Mass173.10
IUPAC Name(3E,5Z)-4-(difluoromethyl)octa-3,5,7-trien-3-amine
SMILESC=C/C=C\C(=C(/N)CC)C(F)F
InChIInChI=1S/C9H13F2N/c1-3-5-6-7(9(10)11)8(12)4-2/h3,5-6,9H,1,4,12H2,2H3/b6-5-,8-7+
InChIKeyWVCGDVAPMJGJPN-IGTJQSIKSA-N
XLogP2.62
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E,5Z)-4-(difluoromethyl)octa-3,5,7-trien-3-amine with MolForge

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Related Compounds

2-Methyl-5-(trifluoromethyl)benzene-4-id-1-amine;tungsten
CID 58729804
2-Fluoro-5-methylcyclohepta-1,3,6-trien-1-amine
CID 68229473
5-Fluoro-2-methylcyclohexa-1,3-dien-1-amine
CID 68244865
(2Z,4Z)-1,1,1-trifluoro-5-methylhepta-2,4,6-trien-2-amine
CID 88558934
(3E,5Z)-2-fluoro-5-methylhepta-1,3,5-trien-4-amine
CID 88575399
(3E,5E)-5-fluoroocta-3,5,7-trien-3-amine
CID 88905364
(2Z,4Z)-5-ethenyl-1,1,1-trifluoroocta-2,4-dien-2-amine
CID 88963377
(3Z,5Z)-4-chloro-8,8,8-trifluoro-5-methylocta-3,5-dien-3-amine
CID 88988239
(3E,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
CID 89073720
(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-amine
CID 89074088
3-(Trifluoromethyl)cyclohepta-1,4,6-trien-1-amine
CID 89122883
(2Z,4E)-5-methyl-4-(trifluoromethyl)hepta-2,4,6-trien-2-amine
CID 89140162

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-4-(difluoromethyl)octa-3,5,7-trien-3-amine?
The IUPAC name of (3E,5Z)-4-(difluoromethyl)octa-3,5,7-trien-3-amine (CID 89205392) is (3E,5Z)-4-(difluoromethyl)octa-3,5,7-trien-3-amine.
What is the SMILES notation for (3E,5Z)-4-(difluoromethyl)octa-3,5,7-trien-3-amine?
The canonical SMILES for (3E,5Z)-4-(difluoromethyl)octa-3,5,7-trien-3-amine is C=C/C=C\C(=C(/N)CC)C(F)F.
What is the InChIKey of (3E,5Z)-4-(difluoromethyl)octa-3,5,7-trien-3-amine?
The InChIKey is WVCGDVAPMJGJPN-IGTJQSIKSA-N. The full InChI is InChI=1S/C9H13F2N/c1-3-5-6-7(9(10)11)8(12)4-2/h3,5-6,9H,1,4,12H2,2H3/b6-5-,8-7+.
What are the key properties of (3E,5Z)-4-(difluoromethyl)octa-3,5,7-trien-3-amine?
(3E,5Z)-4-(difluoromethyl)octa-3,5,7-trien-3-amine has a molecular weight of 173.21 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-(difluoromethyl)octa-3,5,7-trien-3-amine is sourced from PubChem (CID 89205392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).