(3E)-5-ethyl-4-[(E)-2-fluoroethenyl]hepta-1,3-dien-3-amine

C11H18FN — CID 137467828

IUPAC(3E)-5-ethyl-4-[(E)-2-fluoroethenyl]hepta-1,3-dien-3-amine
SMILESC=C/C(N)=C(\C=C\F)C(CC)CC
InChIInChI=1S/C11H18FN/c1-4-9(5-2)10(7-8-12)11(13)6-3/h6-9H,3-5,13H2,1-2H3/b8-7+,11-10-
InChIKeyIIRYEFIXYOTTFY-LFOHPMNASA-N
MW183.27 g/mol
LogP3.30
Rot. Bonds5

About (3E)-5-ethyl-4-[(E)-2-fluoroethenyl]hepta-1,3-dien-3-amine

(3E)-5-ethyl-4-[(E)-2-fluoroethenyl]hepta-1,3-dien-3-amine (PubChem CID 137467828) has the molecular formula C11H18FN and a molecular weight of 183.27 g/mol. Its IUPAC name is (3E)-5-ethyl-4-[(E)-2-fluoroethenyl]hepta-1,3-dien-3-amine.

Molecular Properties

Compound Name(3E)-5-ethyl-4-[(E)-2-fluoroethenyl]hepta-1,3-dien-3-amine
PubChem CID137467828
Molecular FormulaC11H18FN
Molecular Weight183.27 g/mol
Exact Mass183.14
IUPAC Name(3E)-5-ethyl-4-[(E)-2-fluoroethenyl]hepta-1,3-dien-3-amine
SMILESC=C/C(N)=C(\C=C\F)C(CC)CC
InChIInChI=1S/C11H18FN/c1-4-9(5-2)10(7-8-12)11(13)6-3/h6-9H,3-5,13H2,1-2H3/b8-7+,11-10-
InChIKeyIIRYEFIXYOTTFY-LFOHPMNASA-N
XLogP3.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.27
LogP ≤ 53.30
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)-5-ethyl-4-[(E)-2-fluoroethenyl]hepta-1,3-dien-3-amine?
The IUPAC name of (3E)-5-ethyl-4-[(E)-2-fluoroethenyl]hepta-1,3-dien-3-amine (CID 137467828) is (3E)-5-ethyl-4-[(E)-2-fluoroethenyl]hepta-1,3-dien-3-amine.
What is the SMILES notation for (3E)-5-ethyl-4-[(E)-2-fluoroethenyl]hepta-1,3-dien-3-amine?
The canonical SMILES for (3E)-5-ethyl-4-[(E)-2-fluoroethenyl]hepta-1,3-dien-3-amine is C=C/C(N)=C(\C=C\F)C(CC)CC.
What is the InChIKey of (3E)-5-ethyl-4-[(E)-2-fluoroethenyl]hepta-1,3-dien-3-amine?
The InChIKey is IIRYEFIXYOTTFY-LFOHPMNASA-N. The full InChI is InChI=1S/C11H18FN/c1-4-9(5-2)10(7-8-12)11(13)6-3/h6-9H,3-5,13H2,1-2H3/b8-7+,11-10-.
What are the key properties of (3E)-5-ethyl-4-[(E)-2-fluoroethenyl]hepta-1,3-dien-3-amine?
(3E)-5-ethyl-4-[(E)-2-fluoroethenyl]hepta-1,3-dien-3-amine has a molecular weight of 183.27 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-ethyl-4-[(E)-2-fluoroethenyl]hepta-1,3-dien-3-amine is sourced from PubChem (CID 137467828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).