(2E,4Z)-N-ethyl-4-[(E)-1-fluoroprop-1-enyl]hepta-2,4,6-trien-1-amine

C12H18FN — CID 174350380

IUPAC(2E,4Z)-N-ethyl-4-[(E)-1-fluoroprop-1-enyl]hepta-2,4,6-trien-1-amine
SMILESC=C/C=C(/C=C/CNCC)C(\F)=C/C
InChIInChI=1S/C12H18FN/c1-4-8-11(12(13)5-2)9-7-10-14-6-3/h4-5,7-9,14H,1,6,10H2,2-3H3/b9-7+,11-8-,12-5+
InChIKeyQTALFLMSKJBXBB-MVMBFLDXSA-N
MW195.28 g/mol
LogP3.14
Rot. Bonds6

About (2E,4Z)-N-ethyl-4-[(E)-1-fluoroprop-1-enyl]hepta-2,4,6-trien-1-amine

(2E,4Z)-N-ethyl-4-[(E)-1-fluoroprop-1-enyl]hepta-2,4,6-trien-1-amine (PubChem CID 174350380) has the molecular formula C12H18FN and a molecular weight of 195.28 g/mol. Its IUPAC name is (2E,4Z)-N-ethyl-4-[(E)-1-fluoroprop-1-enyl]hepta-2,4,6-trien-1-amine.

Molecular Properties

Compound Name(2E,4Z)-N-ethyl-4-[(E)-1-fluoroprop-1-enyl]hepta-2,4,6-trien-1-amine
PubChem CID174350380
Molecular FormulaC12H18FN
Molecular Weight195.28 g/mol
Exact Mass195.14
IUPAC Name(2E,4Z)-N-ethyl-4-[(E)-1-fluoroprop-1-enyl]hepta-2,4,6-trien-1-amine
SMILESC=C/C=C(/C=C/CNCC)C(\F)=C/C
InChIInChI=1S/C12H18FN/c1-4-8-11(12(13)5-2)9-7-10-14-6-3/h4-5,7-9,14H,1,6,10H2,2-3H3/b9-7+,11-8-,12-5+
InChIKeyQTALFLMSKJBXBB-MVMBFLDXSA-N
XLogP3.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 53.14
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 (2E,4Z)-N-ethyl-4-[(E)-1-fluoroprop-1-enyl]hepta-2,4,6-trien-1-amine?
The IUPAC name of (2E,4Z)-N-ethyl-4-[(E)-1-fluoroprop-1-enyl]hepta-2,4,6-trien-1-amine (CID 174350380) is (2E,4Z)-N-ethyl-4-[(E)-1-fluoroprop-1-enyl]hepta-2,4,6-trien-1-amine.
What is the SMILES notation for (2E,4Z)-N-ethyl-4-[(E)-1-fluoroprop-1-enyl]hepta-2,4,6-trien-1-amine?
The canonical SMILES for (2E,4Z)-N-ethyl-4-[(E)-1-fluoroprop-1-enyl]hepta-2,4,6-trien-1-amine is C=C/C=C(/C=C/CNCC)C(\F)=C/C.
What is the InChIKey of (2E,4Z)-N-ethyl-4-[(E)-1-fluoroprop-1-enyl]hepta-2,4,6-trien-1-amine?
The InChIKey is QTALFLMSKJBXBB-MVMBFLDXSA-N. The full InChI is InChI=1S/C12H18FN/c1-4-8-11(12(13)5-2)9-7-10-14-6-3/h4-5,7-9,14H,1,6,10H2,2-3H3/b9-7+,11-8-,12-5+.
What are the key properties of (2E,4Z)-N-ethyl-4-[(E)-1-fluoroprop-1-enyl]hepta-2,4,6-trien-1-amine?
(2E,4Z)-N-ethyl-4-[(E)-1-fluoroprop-1-enyl]hepta-2,4,6-trien-1-amine has a molecular weight of 195.28 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N-ethyl-4-[(E)-1-fluoroprop-1-enyl]hepta-2,4,6-trien-1-amine is sourced from PubChem (CID 174350380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).