(3E,5E)-5-fluoro-N-(5-methylhexa-1,4-dien-2-yl)octa-3,5,7-trien-3-amine

C15H22FN — CID 166956291

IUPAC(3E,5E)-5-fluoro-N-(5-methylhexa-1,4-dien-2-yl)octa-3,5,7-trien-3-amine
SMILESC=C/C=C(F)\C=C(/CC)NC(=C)CC=C(C)C
InChIInChI=1S/C15H22FN/c1-6-8-14(16)11-15(7-2)17-13(5)10-9-12(3)4/h6,8-9,11,17H,1,5,7,10H2,2-4H3/b14-8+,15-11+
InChIKeySSNFBFUYRNPTNL-FVXNJELISA-N
MW235.35 g/mol
LogP4.78
Rot. Bonds7

About (3E,5E)-5-fluoro-N-(5-methylhexa-1,4-dien-2-yl)octa-3,5,7-trien-3-amine

(3E,5E)-5-fluoro-N-(5-methylhexa-1,4-dien-2-yl)octa-3,5,7-trien-3-amine (PubChem CID 166956291) has the molecular formula C15H22FN and a molecular weight of 235.35 g/mol. Its IUPAC name is (3E,5E)-5-fluoro-N-(5-methylhexa-1,4-dien-2-yl)octa-3,5,7-trien-3-amine.

Molecular Properties

Compound Name(3E,5E)-5-fluoro-N-(5-methylhexa-1,4-dien-2-yl)octa-3,5,7-trien-3-amine
PubChem CID166956291
Molecular FormulaC15H22FN
Molecular Weight235.35 g/mol
Exact Mass235.17
IUPAC Name(3E,5E)-5-fluoro-N-(5-methylhexa-1,4-dien-2-yl)octa-3,5,7-trien-3-amine
SMILESC=C/C=C(F)\C=C(/CC)NC(=C)CC=C(C)C
InChIInChI=1S/C15H22FN/c1-6-8-14(16)11-15(7-2)17-13(5)10-9-12(3)4/h6,8-9,11,17H,1,5,7,10H2,2-4H3/b14-8+,15-11+
InChIKeySSNFBFUYRNPTNL-FVXNJELISA-N
XLogP4.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 54.78
H-Bond Donors ≤ 51
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 (3E,5E)-5-fluoro-N-(5-methylhexa-1,4-dien-2-yl)octa-3,5,7-trien-3-amine?
The IUPAC name of (3E,5E)-5-fluoro-N-(5-methylhexa-1,4-dien-2-yl)octa-3,5,7-trien-3-amine (CID 166956291) is (3E,5E)-5-fluoro-N-(5-methylhexa-1,4-dien-2-yl)octa-3,5,7-trien-3-amine.
What is the SMILES notation for (3E,5E)-5-fluoro-N-(5-methylhexa-1,4-dien-2-yl)octa-3,5,7-trien-3-amine?
The canonical SMILES for (3E,5E)-5-fluoro-N-(5-methylhexa-1,4-dien-2-yl)octa-3,5,7-trien-3-amine is C=C/C=C(F)\C=C(/CC)NC(=C)CC=C(C)C.
What is the InChIKey of (3E,5E)-5-fluoro-N-(5-methylhexa-1,4-dien-2-yl)octa-3,5,7-trien-3-amine?
The InChIKey is SSNFBFUYRNPTNL-FVXNJELISA-N. The full InChI is InChI=1S/C15H22FN/c1-6-8-14(16)11-15(7-2)17-13(5)10-9-12(3)4/h6,8-9,11,17H,1,5,7,10H2,2-4H3/b14-8+,15-11+.
What are the key properties of (3E,5E)-5-fluoro-N-(5-methylhexa-1,4-dien-2-yl)octa-3,5,7-trien-3-amine?
(3E,5E)-5-fluoro-N-(5-methylhexa-1,4-dien-2-yl)octa-3,5,7-trien-3-amine has a molecular weight of 235.35 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-fluoro-N-(5-methylhexa-1,4-dien-2-yl)octa-3,5,7-trien-3-amine is sourced from PubChem (CID 166956291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).