(E)-4-[(1E,3E,5E)-6-fluoro-3-methylocta-1,3,5,7-tetraenyl]iminopent-2-enenitrile

C14H15FN2 — CID 144726168

IUPAC(E)-4-[(1E,3E,5E)-6-fluoro-3-methylocta-1,3,5,7-tetraenyl]iminopent-2-enenitrile
SMILESC=C/C(F)=C\C=C(C)\C=C\N=C(C)\C=C\C#N
InChIInChI=1S/C14H15FN2/c1-4-14(15)8-7-12(2)9-11-17-13(3)6-5-10-16/h4-9,11H,1H2,2-3H3/b6-5+,11-9+,12-7+,14-8+,17-13+
InChIKeyPIICWGONYLAQSF-ZGDKEYMUSA-N
MW230.29 g/mol
LogP4.03
Rot. Bonds5

About (E)-4-[(1E,3E,5E)-6-fluoro-3-methylocta-1,3,5,7-tetraenyl]iminopent-2-enenitrile

(E)-4-[(1E,3E,5E)-6-fluoro-3-methylocta-1,3,5,7-tetraenyl]iminopent-2-enenitrile (PubChem CID 144726168) has the molecular formula C14H15FN2 and a molecular weight of 230.29 g/mol. Its IUPAC name is (E)-4-[(1E,3E,5E)-6-fluoro-3-methylocta-1,3,5,7-tetraenyl]iminopent-2-enenitrile.

Molecular Properties

Compound Name(E)-4-[(1E,3E,5E)-6-fluoro-3-methylocta-1,3,5,7-tetraenyl]iminopent-2-enenitrile
PubChem CID144726168
Molecular FormulaC14H15FN2
Molecular Weight230.29 g/mol
Exact Mass230.12
IUPAC Name(E)-4-[(1E,3E,5E)-6-fluoro-3-methylocta-1,3,5,7-tetraenyl]iminopent-2-enenitrile
SMILESC=C/C(F)=C\C=C(C)\C=C\N=C(C)\C=C\C#N
InChIInChI=1S/C14H15FN2/c1-4-14(15)8-7-12(2)9-11-17-13(3)6-5-10-16/h4-9,11H,1H2,2-3H3/b6-5+,11-9+,12-7+,14-8+,17-13+
InChIKeyPIICWGONYLAQSF-ZGDKEYMUSA-N
XLogP4.03
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-[(1E,3E,5E)-6-fluoro-3-methylocta-1,3,5,7-tetraenyl]iminopent-2-enenitrile with MolForge

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Related Compounds

(Z)-2-(1-fluoroethenyl)-4-methyliminopent-2-enenitrile
CID 123821610
6-[(E)-1-fluoroprop-1-enyl]-5,7-dimethyl-4H-azepine
CID 144030424
(3Z,5E)-5-fluoro-N-[(Z)-prop-1-enyl]hepta-3,5-dien-2-imine
CID 144296874
(1E)-N-ethenyl-1-(4-fluorocyclohexa-2,4-dien-1-ylidene)propan-2-imine
CID 155181207
(3Z)-N-ethenyl-4-ethyl-3-fluorohepta-3,5,6-trien-2-imine
CID 166976493
(3E,5Z)-3-fluoro-5-methyl-N-[(Z)-prop-1-enyl]hepta-3,5-dien-2-imine
CID 172361995
(3E)-N-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-3,5-dien-2-imine
CID 176921225
N-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]prop-2-enimidoyl fluoride
CID 144401230
1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine
CID 144796412
6-fluoro-3,7-dimethyl-2H-azepine-5-carbonitrile
CID 144947229
(E)-2-ethenyl-4-methyliminopent-2-enenitrile
CID 117783478
(Z)-2-methylidene-5-methyliminohex-3-enenitrile
CID 117783479

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1E,3E,5E)-6-fluoro-3-methylocta-1,3,5,7-tetraenyl]iminopent-2-enenitrile?
The IUPAC name of (E)-4-[(1E,3E,5E)-6-fluoro-3-methylocta-1,3,5,7-tetraenyl]iminopent-2-enenitrile (CID 144726168) is (E)-4-[(1E,3E,5E)-6-fluoro-3-methylocta-1,3,5,7-tetraenyl]iminopent-2-enenitrile.
What is the SMILES notation for (E)-4-[(1E,3E,5E)-6-fluoro-3-methylocta-1,3,5,7-tetraenyl]iminopent-2-enenitrile?
The canonical SMILES for (E)-4-[(1E,3E,5E)-6-fluoro-3-methylocta-1,3,5,7-tetraenyl]iminopent-2-enenitrile is C=C/C(F)=C\C=C(C)\C=C\N=C(C)\C=C\C#N.
What is the InChIKey of (E)-4-[(1E,3E,5E)-6-fluoro-3-methylocta-1,3,5,7-tetraenyl]iminopent-2-enenitrile?
The InChIKey is PIICWGONYLAQSF-ZGDKEYMUSA-N. The full InChI is InChI=1S/C14H15FN2/c1-4-14(15)8-7-12(2)9-11-17-13(3)6-5-10-16/h4-9,11H,1H2,2-3H3/b6-5+,11-9+,12-7+,14-8+,17-13+.
What are the key properties of (E)-4-[(1E,3E,5E)-6-fluoro-3-methylocta-1,3,5,7-tetraenyl]iminopent-2-enenitrile?
(E)-4-[(1E,3E,5E)-6-fluoro-3-methylocta-1,3,5,7-tetraenyl]iminopent-2-enenitrile has a molecular weight of 230.29 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1E,3E,5E)-6-fluoro-3-methylocta-1,3,5,7-tetraenyl]iminopent-2-enenitrile is sourced from PubChem (CID 144726168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).