3-ethenyl-5-fluorohepta-3,5-dien-2-imine

C9H12FN — CID 90894939

IUPAC3-ethenyl-5-fluorohepta-3,5-dien-2-imine
SMILES[H]/N=C(\C)C(C=C)=CC(F)=CC
InChIInChI=1S/C9H12FN/c1-4-8(7(3)11)6-9(10)5-2/h4-6,11H,1H2,2-3H3/b8-6?,9-5?,11-7+
InChIKeyIJRMFLDCGUIVHR-GMEAACLLSA-N
MW153.20 g/mol
LogP3.01
Rot. Bonds3

About 3-ethenyl-5-fluorohepta-3,5-dien-2-imine

3-ethenyl-5-fluorohepta-3,5-dien-2-imine (PubChem CID 90894939) has the molecular formula C9H12FN and a molecular weight of 153.20 g/mol. Its IUPAC name is 3-ethenyl-5-fluorohepta-3,5-dien-2-imine.

Molecular Properties

Compound Name3-ethenyl-5-fluorohepta-3,5-dien-2-imine
PubChem CID90894939
Molecular FormulaC9H12FN
Molecular Weight153.20 g/mol
Exact Mass153.10
IUPAC Name3-ethenyl-5-fluorohepta-3,5-dien-2-imine
SMILES[H]/N=C(\C)C(C=C)=CC(F)=CC
InChIInChI=1S/C9H12FN/c1-4-8(7(3)11)6-9(10)5-2/h4-6,11H,1H2,2-3H3/b8-6?,9-5?,11-7+
InChIKeyIJRMFLDCGUIVHR-GMEAACLLSA-N
XLogP3.01
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-ethenyl-5-methylhepta-3,5-dien-2-imine
CID 90864895
(3E)-3-ethenyl-5-methylhexa-3,5-dien-2-imine
CID 143846998
(3E,5E)-5-ethanimidoyl-N,N-dimethylhepta-1,3,5-trien-3-amine
CID 145050208
2-ethenyl-5-imino-4-methylidenehex-2-enoic acid
CID 123678860
(5E,7E)-5-ethenyl-7-fluoro-4-oxonona-5,7-dienoic acid
CID 156838042
3,4,4-trifluorobut-3-en-2-imine
CID 58488810
(3E,5E)-5-fluorohepta-1,3,5-trien-3-amine
CID 142861932
(3E,5E)-3-fluoro-5-prop-1-en-2-ylhepta-1,3,5-triene
CID 166713721
(Z,5E)-5-ethylidenehept-3-ene-2,6-diimine
CID 123707511
5-methylhexa-1,4-dien-3-imine
CID 130197601
(Z)-4-iminopent-2-en-3-amine
CID 147180053
(2E,4Z)-5-ethenyl-3-fluoronona-2,4-diene
CID 146517614

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-5-fluorohepta-3,5-dien-2-imine?
The IUPAC name of 3-ethenyl-5-fluorohepta-3,5-dien-2-imine (CID 90894939) is 3-ethenyl-5-fluorohepta-3,5-dien-2-imine.
What is the SMILES notation for 3-ethenyl-5-fluorohepta-3,5-dien-2-imine?
The canonical SMILES for 3-ethenyl-5-fluorohepta-3,5-dien-2-imine is [H]/N=C(\C)C(C=C)=CC(F)=CC.
What is the InChIKey of 3-ethenyl-5-fluorohepta-3,5-dien-2-imine?
The InChIKey is IJRMFLDCGUIVHR-GMEAACLLSA-N. The full InChI is InChI=1S/C9H12FN/c1-4-8(7(3)11)6-9(10)5-2/h4-6,11H,1H2,2-3H3/b8-6?,9-5?,11-7+.
What are the key properties of 3-ethenyl-5-fluorohepta-3,5-dien-2-imine?
3-ethenyl-5-fluorohepta-3,5-dien-2-imine has a molecular weight of 153.20 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-5-fluorohepta-3,5-dien-2-imine is sourced from PubChem (CID 90894939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).