1-(3-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]ethanimine

C17H22FN — CID 143722000

IUPAC1-(3-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]ethanimine
SMILESC=C(CC)C(=C/C)/N=C(\C)C1=CC(F)=CC(C)C=C1
InChIInChI=1S/C17H22FN/c1-6-13(4)17(7-2)19-14(5)15-9-8-12(3)10-16(18)11-15/h7-12H,4,6H2,1-3,5H3/b17-7-,19-14+
InChIKeyHIHWMYCADONTHN-FBMVDENZSA-N
MW259.37 g/mol
LogP5.30
Rot. Bonds4

About 1-(3-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]ethanimine

1-(3-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]ethanimine (PubChem CID 143722000) has the molecular formula C17H22FN and a molecular weight of 259.37 g/mol. Its IUPAC name is 1-(3-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]ethanimine.

Molecular Properties

Compound Name1-(3-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]ethanimine
PubChem CID143722000
Molecular FormulaC17H22FN
Molecular Weight259.37 g/mol
Exact Mass259.17
IUPAC Name1-(3-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]ethanimine
SMILESC=C(CC)C(=C/C)/N=C(\C)C1=CC(F)=CC(C)C=C1
InChIInChI=1S/C17H22FN/c1-6-13(4)17(7-2)19-14(5)15-9-8-12(3)10-16(18)11-15/h7-12H,4,6H2,1-3,5H3/b17-7-,19-14+
InChIKeyHIHWMYCADONTHN-FBMVDENZSA-N
XLogP5.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.37
LogP ≤ 55.30
H-Bond Donors ≤ 50
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

(3Z,5E)-N-[(3Z)-3-fluorohepta-1,3-dien-4-yl]-3,4-dimethylhepta-3,5-dien-2-imine
CID 134448737
(E)-5-fluoro-3-methylidene-N-pent-1-en-2-ylhex-4-en-2-imine
CID 145128279
(4E,6Z)-N-[(Z)-but-2-en-2-yl]-5-fluoro-6-methylocta-4,6-dien-3-imine
CID 177040457
N-[(3Z,5Z,7E)-7-fluoro-3-methylnona-3,5,7-trien-4-yl]butan-2-imine
CID 142507841
N-[(3Z,6E,8Z)-7-fluoro-8-methyl-5-methylidenedeca-1,3,6,8-tetraen-4-yl]propan-2-imine
CID 143736303
(4E,6Z)-N-[(Z)-but-2-en-2-yl]-4-fluoro-6-methylocta-4,6-dien-3-imine
CID 177040437
(5E,7Z)-N-[(Z)-but-2-en-2-yl]-7-ethyl-5-fluoro-3-methylnona-5,7-dien-4-imine
CID 177041311
N-(3,6,7-trimethylundeca-1,3,5,7,9-pentaen-2-yl)but-3-en-2-imine
CID 90908627
6-methylidene-N-(4-methylpent-1-en-2-yl)cyclohexa-2,4-dien-1-imine
CID 90959943
(Z)-N-[(3E)-5-ethylidene-3-methylocta-1,3,6-trien-2-yl]hex-4-en-3-imine
CID 123293045
N-[(3Z)-5,6-dimethylideneocta-1,3,7-trien-2-yl]butan-2-imine
CID 123374748
N-(3-ethylocta-1,3,5-trien-2-yl)pentan-3-imine
CID 123493065

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]ethanimine?
The IUPAC name of 1-(3-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]ethanimine (CID 143722000) is 1-(3-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]ethanimine.
What is the SMILES notation for 1-(3-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]ethanimine?
The canonical SMILES for 1-(3-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]ethanimine is C=C(CC)C(=C/C)/N=C(\C)C1=CC(F)=CC(C)C=C1.
What is the InChIKey of 1-(3-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]ethanimine?
The InChIKey is HIHWMYCADONTHN-FBMVDENZSA-N. The full InChI is InChI=1S/C17H22FN/c1-6-13(4)17(7-2)19-14(5)15-9-8-12(3)10-16(18)11-15/h7-12H,4,6H2,1-3,5H3/b17-7-,19-14+.
What are the key properties of 1-(3-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]ethanimine?
1-(3-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]ethanimine has a molecular weight of 259.37 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]ethanimine is sourced from PubChem (CID 143722000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).