2-(3,3-difluorobutan-2-yl)-2,7-dihydro-1H-azepine;ethene;N-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]-3-methylbut-3-en-2-imine

C31H41F3N2 — CID 143721867

IUPAC2-(3,3-difluorobutan-2-yl)-2,7-dihydro-1H-azepine;ethene;N-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]-3-methylbut-3-en-2-imine
SMILESC=C.C=C(C)/C(C)=N/C(=C(C)/C=C\C=C/C)c1ccc(F)cc1.CC(C1C=CC=CCN1)C(C)(F)F
InChIInChI=1S/C19H22FN.C10H15F2N.C2H4/c1-6-7-8-9-15(4)19(21-16(5)14(2)3)17-10-12-18(20)13-11-17;1-8(10(2,11)12)9-6-4-3-5-7-13-9;1-2/h6-13H,2H2,1,3-5H3;3-6,8-9,13H,7H2,1-2H3;1-2H2/b7-6-,9-8-,19-15+,21-16+;;
InChIKeyWXWQELFXPJPXPI-NKMLHMBASA-N
MW498.68 g/mol
LogP8.89
Rot. Bonds7

About 2-(3,3-difluorobutan-2-yl)-2,7-dihydro-1H-azepine;ethene;N-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]-3-methylbut-3-en-2-imine

2-(3,3-difluorobutan-2-yl)-2,7-dihydro-1H-azepine;ethene;N-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]-3-methylbut-3-en-2-imine (PubChem CID 143721867) has the molecular formula C31H41F3N2 and a molecular weight of 498.68 g/mol. Its IUPAC name is 2-(3,3-difluorobutan-2-yl)-2,7-dihydro-1H-azepine;ethene;N-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]-3-methylbut-3-en-2-imine.

Molecular Properties

Compound Name2-(3,3-difluorobutan-2-yl)-2,7-dihydro-1H-azepine;ethene;N-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]-3-methylbut-3-en-2-imine
PubChem CID143721867
Molecular FormulaC31H41F3N2
Molecular Weight498.68 g/mol
Exact Mass498.32
IUPAC Name2-(3,3-difluorobutan-2-yl)-2,7-dihydro-1H-azepine;ethene;N-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]-3-methylbut-3-en-2-imine
SMILESC=C.C=C(C)/C(C)=N/C(=C(C)/C=C\C=C/C)c1ccc(F)cc1.CC(C1C=CC=CCN1)C(C)(F)F
InChIInChI=1S/C19H22FN.C10H15F2N.C2H4/c1-6-7-8-9-15(4)19(21-16(5)14(2)3)17-10-12-18(20)13-11-17;1-8(10(2,11)12)9-6-4-3-5-7-13-9;1-2/h6-13H,2H2,1,3-5H3;3-6,8-9,13H,7H2,1-2H3;1-2H2/b7-6-,9-8-,19-15+,21-16+;;
InChIKeyWXWQELFXPJPXPI-NKMLHMBASA-N
XLogP8.89
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.68
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorobutan-2-yl)-2,7-dihydro-1H-azepine;ethene;N-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]-3-methylbut-3-en-2-imine?
The IUPAC name of 2-(3,3-difluorobutan-2-yl)-2,7-dihydro-1H-azepine;ethene;N-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]-3-methylbut-3-en-2-imine (CID 143721867) is 2-(3,3-difluorobutan-2-yl)-2,7-dihydro-1H-azepine;ethene;N-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]-3-methylbut-3-en-2-imine.
What is the SMILES notation for 2-(3,3-difluorobutan-2-yl)-2,7-dihydro-1H-azepine;ethene;N-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]-3-methylbut-3-en-2-imine?
The canonical SMILES for 2-(3,3-difluorobutan-2-yl)-2,7-dihydro-1H-azepine;ethene;N-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]-3-methylbut-3-en-2-imine is C=C.C=C(C)/C(C)=N/C(=C(C)/C=C\C=C/C)c1ccc(F)cc1.CC(C1C=CC=CCN1)C(C)(F)F.
What is the InChIKey of 2-(3,3-difluorobutan-2-yl)-2,7-dihydro-1H-azepine;ethene;N-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]-3-methylbut-3-en-2-imine?
The InChIKey is WXWQELFXPJPXPI-NKMLHMBASA-N. The full InChI is InChI=1S/C19H22FN.C10H15F2N.C2H4/c1-6-7-8-9-15(4)19(21-16(5)14(2)3)17-10-12-18(20)13-11-17;1-8(10(2,11)12)9-6-4-3-5-7-13-9;1-2/h6-13H,2H2,1,3-5H3;3-6,8-9,13H,7H2,1-2H3;1-2H2/b7-6-,9-8-,19-15+,21-16+;;.
What are the key properties of 2-(3,3-difluorobutan-2-yl)-2,7-dihydro-1H-azepine;ethene;N-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]-3-methylbut-3-en-2-imine?
2-(3,3-difluorobutan-2-yl)-2,7-dihydro-1H-azepine;ethene;N-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]-3-methylbut-3-en-2-imine has a molecular weight of 498.68 g/mol, XLogP of 8.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorobutan-2-yl)-2,7-dihydro-1H-azepine;ethene;N-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]-3-methylbut-3-en-2-imine is sourced from PubChem (CID 143721867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).