(1Z,3E)-2-ethyl-3-[(Z)-3-fluoroprop-1-enyl]hexa-1,3,5-trien-1-amine

C11H16FN — CID 142246394

IUPAC(1Z,3E)-2-ethyl-3-[(Z)-3-fluoroprop-1-enyl]hexa-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C/CF)C(=C\N)/CC
InChIInChI=1S/C11H16FN/c1-3-6-11(7-5-8-12)10(4-2)9-13/h3,5-7,9H,1,4,8,13H2,2H3/b7-5-,10-9-,11-6+
InChIKeyJIWSRSVHCFOFHB-PQEFWJGLSA-N
MW181.25 g/mol
LogP2.88
Rot. Bonds5

About (1Z,3E)-2-ethyl-3-[(Z)-3-fluoroprop-1-enyl]hexa-1,3,5-trien-1-amine

(1Z,3E)-2-ethyl-3-[(Z)-3-fluoroprop-1-enyl]hexa-1,3,5-trien-1-amine (PubChem CID 142246394) has the molecular formula C11H16FN and a molecular weight of 181.25 g/mol. Its IUPAC name is (1Z,3E)-2-ethyl-3-[(Z)-3-fluoroprop-1-enyl]hexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-2-ethyl-3-[(Z)-3-fluoroprop-1-enyl]hexa-1,3,5-trien-1-amine
PubChem CID142246394
Molecular FormulaC11H16FN
Molecular Weight181.25 g/mol
Exact Mass181.13
IUPAC Name(1Z,3E)-2-ethyl-3-[(Z)-3-fluoroprop-1-enyl]hexa-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C/CF)C(=C\N)/CC
InChIInChI=1S/C11H16FN/c1-3-6-11(7-5-8-12)10(4-2)9-13/h3,5-7,9H,1,4,8,13H2,2H3/b7-5-,10-9-,11-6+
InChIKeyJIWSRSVHCFOFHB-PQEFWJGLSA-N
XLogP2.88
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 52.88
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 (1Z,3E)-2-ethyl-3-[(Z)-3-fluoroprop-1-enyl]hexa-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3E)-2-ethyl-3-[(Z)-3-fluoroprop-1-enyl]hexa-1,3,5-trien-1-amine (CID 142246394) is (1Z,3E)-2-ethyl-3-[(Z)-3-fluoroprop-1-enyl]hexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3E)-2-ethyl-3-[(Z)-3-fluoroprop-1-enyl]hexa-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3E)-2-ethyl-3-[(Z)-3-fluoroprop-1-enyl]hexa-1,3,5-trien-1-amine is C=C/C=C(\C=C/CF)C(=C\N)/CC.
What is the InChIKey of (1Z,3E)-2-ethyl-3-[(Z)-3-fluoroprop-1-enyl]hexa-1,3,5-trien-1-amine?
The InChIKey is JIWSRSVHCFOFHB-PQEFWJGLSA-N. The full InChI is InChI=1S/C11H16FN/c1-3-6-11(7-5-8-12)10(4-2)9-13/h3,5-7,9H,1,4,8,13H2,2H3/b7-5-,10-9-,11-6+.
What are the key properties of (1Z,3E)-2-ethyl-3-[(Z)-3-fluoroprop-1-enyl]hexa-1,3,5-trien-1-amine?
(1Z,3E)-2-ethyl-3-[(Z)-3-fluoroprop-1-enyl]hexa-1,3,5-trien-1-amine has a molecular weight of 181.25 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-2-ethyl-3-[(Z)-3-fluoroprop-1-enyl]hexa-1,3,5-trien-1-amine is sourced from PubChem (CID 142246394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).