(2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluoroprop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpiperidine

C22H31F4N — CID 178040137

IUPAC(2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluoroprop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpiperidine
SMILESC/C=C(F)\C(=C/C(=C/CC)C(F)(F)F)C(/C=C1/CCCCN1C)=C(C)CC
InChIInChI=1S/C22H31F4N/c1-6-11-17(22(24,25)26)14-20(21(23)8-3)19(16(4)7-2)15-18-12-9-10-13-27(18)5/h8,11,14-15H,6-7,9-10,12-13H2,1-5H3/b17-11-,18-15-,19-16?,20-14-,21-8+
InChIKeyAJSCULDNMBDBPM-YWSUFCLBSA-N
MW385.49 g/mol
LogP7.41
Rot. Bonds6

About (2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluoroprop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpiperidine

(2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluoroprop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpiperidine (PubChem CID 178040137) has the molecular formula C22H31F4N and a molecular weight of 385.49 g/mol. Its IUPAC name is (2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluoroprop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpiperidine.

Molecular Properties

Compound Name(2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluoroprop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpiperidine
PubChem CID178040137
Molecular FormulaC22H31F4N
Molecular Weight385.49 g/mol
Exact Mass385.24
IUPAC Name(2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluoroprop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpiperidine
SMILESC/C=C(F)\C(=C/C(=C/CC)C(F)(F)F)C(/C=C1/CCCCN1C)=C(C)CC
InChIInChI=1S/C22H31F4N/c1-6-11-17(22(24,25)26)14-20(21(23)8-3)19(16(4)7-2)15-18-12-9-10-13-27(18)5/h8,11,14-15H,6-7,9-10,12-13H2,1-5H3/b17-11-,18-15-,19-16?,20-14-,21-8+
InChIKeyAJSCULDNMBDBPM-YWSUFCLBSA-N
XLogP7.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.49
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluoroprop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpiperidine?
The IUPAC name of (2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluoroprop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpiperidine (CID 178040137) is (2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluoroprop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpiperidine.
What is the SMILES notation for (2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluoroprop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpiperidine?
The canonical SMILES for (2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluoroprop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpiperidine is C/C=C(F)\C(=C/C(=C/CC)C(F)(F)F)C(/C=C1/CCCCN1C)=C(C)CC.
What is the InChIKey of (2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluoroprop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpiperidine?
The InChIKey is AJSCULDNMBDBPM-YWSUFCLBSA-N. The full InChI is InChI=1S/C22H31F4N/c1-6-11-17(22(24,25)26)14-20(21(23)8-3)19(16(4)7-2)15-18-12-9-10-13-27(18)5/h8,11,14-15H,6-7,9-10,12-13H2,1-5H3/b17-11-,18-15-,19-16?,20-14-,21-8+.
What are the key properties of (2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluoroprop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpiperidine?
(2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluoroprop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpiperidine has a molecular weight of 385.49 g/mol, XLogP of 7.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluoroprop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpiperidine is sourced from PubChem (CID 178040137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).