1-[(1E,3E,8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-1,3,8,10-tetraenyl]-3-fluorobenzene

C21H23F3 — CID 143875305

IUPAC1-[(1E,3E,8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-1,3,8,10-tetraenyl]-3-fluorobenzene
SMILESC=C(C)/C(F)=C(/F)C(=C)C(C)C/C=C(C)/C=C/c1cccc(F)c1
InChIInChI=1S/C21H23F3/c1-14(2)20(23)21(24)17(5)16(4)11-9-15(3)10-12-18-7-6-8-19(22)13-18/h6-10,12-13,16H,1,5,11H2,2-4H3/b12-10+,15-9+,21-20-
InChIKeyBYWBOUPKKBLIJY-MCBPBUGFSA-N
MW332.41 g/mol
LogP7.09
Rot. Bonds7

About 1-[(1E,3E,8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-1,3,8,10-tetraenyl]-3-fluorobenzene

1-[(1E,3E,8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-1,3,8,10-tetraenyl]-3-fluorobenzene (PubChem CID 143875305) has the molecular formula C21H23F3 and a molecular weight of 332.41 g/mol. Its IUPAC name is 1-[(1E,3E,8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-1,3,8,10-tetraenyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[(1E,3E,8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-1,3,8,10-tetraenyl]-3-fluorobenzene
PubChem CID143875305
Molecular FormulaC21H23F3
Molecular Weight332.41 g/mol
Exact Mass332.18
IUPAC Name1-[(1E,3E,8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-1,3,8,10-tetraenyl]-3-fluorobenzene
SMILESC=C(C)/C(F)=C(/F)C(=C)C(C)C/C=C(C)/C=C/c1cccc(F)c1
InChIInChI=1S/C21H23F3/c1-14(2)20(23)21(24)17(5)16(4)11-9-15(3)10-12-18-7-6-8-19(22)13-18/h6-10,12-13,16H,1,5,11H2,2-4H3/b12-10+,15-9+,21-20-
InChIKeyBYWBOUPKKBLIJY-MCBPBUGFSA-N
XLogP7.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.41
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E,8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-1,3,8,10-tetraenyl]-3-fluorobenzene?
The IUPAC name of 1-[(1E,3E,8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-1,3,8,10-tetraenyl]-3-fluorobenzene (CID 143875305) is 1-[(1E,3E,8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-1,3,8,10-tetraenyl]-3-fluorobenzene.
What is the SMILES notation for 1-[(1E,3E,8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-1,3,8,10-tetraenyl]-3-fluorobenzene?
The canonical SMILES for 1-[(1E,3E,8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-1,3,8,10-tetraenyl]-3-fluorobenzene is C=C(C)/C(F)=C(/F)C(=C)C(C)C/C=C(C)/C=C/c1cccc(F)c1.
What is the InChIKey of 1-[(1E,3E,8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-1,3,8,10-tetraenyl]-3-fluorobenzene?
The InChIKey is BYWBOUPKKBLIJY-MCBPBUGFSA-N. The full InChI is InChI=1S/C21H23F3/c1-14(2)20(23)21(24)17(5)16(4)11-9-15(3)10-12-18-7-6-8-19(22)13-18/h6-10,12-13,16H,1,5,11H2,2-4H3/b12-10+,15-9+,21-20-.
What are the key properties of 1-[(1E,3E,8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-1,3,8,10-tetraenyl]-3-fluorobenzene?
1-[(1E,3E,8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-1,3,8,10-tetraenyl]-3-fluorobenzene has a molecular weight of 332.41 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E,8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-1,3,8,10-tetraenyl]-3-fluorobenzene is sourced from PubChem (CID 143875305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).