(2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluorobut-2-en-2-yl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine

C22H31F4N — CID 178040147

IUPAC(2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluorobut-2-en-2-yl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine
SMILESC/C=C(CF)\C(=C/C(=C/CC)C(F)(F)F)C(/C=C1/CCCN1C)=C(C)CC
InChIInChI=1S/C22H31F4N/c1-6-10-18(22(24,25)26)13-21(17(8-3)15-23)20(16(4)7-2)14-19-11-9-12-27(19)5/h8,10,13-14H,6-7,9,11-12,15H2,1-5H3/b17-8-,18-10-,19-14-,20-16?,21-13+
InChIKeyQRBRQRCLWVVFIG-GVAONGKXSA-N
MW385.49 g/mol
LogP7.06
Rot. Bonds7

About (2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluorobut-2-en-2-yl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine

(2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluorobut-2-en-2-yl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine (PubChem CID 178040147) 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-fluorobut-2-en-2-yl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine.

Molecular Properties

Compound Name(2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluorobut-2-en-2-yl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine
PubChem CID178040147
Molecular FormulaC22H31F4N
Molecular Weight385.49 g/mol
Exact Mass385.24
IUPAC Name(2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluorobut-2-en-2-yl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine
SMILESC/C=C(CF)\C(=C/C(=C/CC)C(F)(F)F)C(/C=C1/CCCN1C)=C(C)CC
InChIInChI=1S/C22H31F4N/c1-6-10-18(22(24,25)26)13-21(17(8-3)15-23)20(16(4)7-2)14-19-11-9-12-27(19)5/h8,10,13-14H,6-7,9,11-12,15H2,1-5H3/b17-8-,18-10-,19-14-,20-16?,21-13+
InChIKeyQRBRQRCLWVVFIG-GVAONGKXSA-N
XLogP7.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.49
LogP ≤ 57.06
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-fluorobut-2-en-2-yl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine?
The IUPAC name of (2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluorobut-2-en-2-yl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine (CID 178040147) is (2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluorobut-2-en-2-yl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine.
What is the SMILES notation for (2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluorobut-2-en-2-yl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine?
The canonical SMILES for (2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluorobut-2-en-2-yl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine is C/C=C(CF)\C(=C/C(=C/CC)C(F)(F)F)C(/C=C1/CCCN1C)=C(C)CC.
What is the InChIKey of (2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluorobut-2-en-2-yl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine?
The InChIKey is QRBRQRCLWVVFIG-GVAONGKXSA-N. The full InChI is InChI=1S/C22H31F4N/c1-6-10-18(22(24,25)26)13-21(17(8-3)15-23)20(16(4)7-2)14-19-11-9-12-27(19)5/h8,10,13-14H,6-7,9,11-12,15H2,1-5H3/b17-8-,18-10-,19-14-,20-16?,21-13+.
What are the key properties of (2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluorobut-2-en-2-yl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine?
(2Z)-2-[(3Z,5Z)-2-butan-2-ylidene-3-[(E)-1-fluorobut-2-en-2-yl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine has a molecular weight of 385.49 g/mol, XLogP of 7.06, 7 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-fluorobut-2-en-2-yl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine is sourced from PubChem (CID 178040147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).