(3E)-N-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]-3-prop-1-en-2-ylocta-1,3-dien-2-amine

C18H28FN — CID 166651514

IUPAC(3E)-N-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]-3-prop-1-en-2-ylocta-1,3-dien-2-amine
SMILESC=C(C)/C(=C\CCCC)C(=C)NC(/C=C(\C)F)=C/CC
InChIInChI=1S/C18H28FN/c1-7-9-10-12-18(14(3)4)16(6)20-17(11-8-2)13-15(5)19/h11-13,20H,3,6-10H2,1-2,4-5H3/b15-13+,17-11+,18-12+
InChIKeyRRFPYGFTOTUFIP-VAOUOQRFSA-N
MW277.43 g/mol
LogP5.95
Rot. Bonds9

About (3E)-N-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]-3-prop-1-en-2-ylocta-1,3-dien-2-amine

(3E)-N-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]-3-prop-1-en-2-ylocta-1,3-dien-2-amine (PubChem CID 166651514) has the molecular formula C18H28FN and a molecular weight of 277.43 g/mol. Its IUPAC name is (3E)-N-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]-3-prop-1-en-2-ylocta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3E)-N-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]-3-prop-1-en-2-ylocta-1,3-dien-2-amine
PubChem CID166651514
Molecular FormulaC18H28FN
Molecular Weight277.43 g/mol
Exact Mass277.22
IUPAC Name(3E)-N-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]-3-prop-1-en-2-ylocta-1,3-dien-2-amine
SMILESC=C(C)/C(=C\CCCC)C(=C)NC(/C=C(\C)F)=C/CC
InChIInChI=1S/C18H28FN/c1-7-9-10-12-18(14(3)4)16(6)20-17(11-8-2)13-15(5)19/h11-13,20H,3,6-10H2,1-2,4-5H3/b15-13+,17-11+,18-12+
InChIKeyRRFPYGFTOTUFIP-VAOUOQRFSA-N
XLogP5.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.43
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]-3-prop-1-en-2-ylocta-1,3-dien-2-amine?
The IUPAC name of (3E)-N-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]-3-prop-1-en-2-ylocta-1,3-dien-2-amine (CID 166651514) is (3E)-N-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]-3-prop-1-en-2-ylocta-1,3-dien-2-amine.
What is the SMILES notation for (3E)-N-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]-3-prop-1-en-2-ylocta-1,3-dien-2-amine?
The canonical SMILES for (3E)-N-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]-3-prop-1-en-2-ylocta-1,3-dien-2-amine is C=C(C)/C(=C\CCCC)C(=C)NC(/C=C(\C)F)=C/CC.
What is the InChIKey of (3E)-N-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]-3-prop-1-en-2-ylocta-1,3-dien-2-amine?
The InChIKey is RRFPYGFTOTUFIP-VAOUOQRFSA-N. The full InChI is InChI=1S/C18H28FN/c1-7-9-10-12-18(14(3)4)16(6)20-17(11-8-2)13-15(5)19/h11-13,20H,3,6-10H2,1-2,4-5H3/b15-13+,17-11+,18-12+.
What are the key properties of (3E)-N-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]-3-prop-1-en-2-ylocta-1,3-dien-2-amine?
(3E)-N-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]-3-prop-1-en-2-ylocta-1,3-dien-2-amine has a molecular weight of 277.43 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]-3-prop-1-en-2-ylocta-1,3-dien-2-amine is sourced from PubChem (CID 166651514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).