2,3-difluoro-1-[(1E,4Z,8E)-9-fluoro-10-methyl-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-methylbenzene

C22H21F3 — CID 143875025

IUPAC2,3-difluoro-1-[(1E,4Z,8E)-9-fluoro-10-methyl-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-methylbenzene
SMILESC=C(/C=C\C(=C)C(=C)/C=C(/F)C(=C)C)/C=C/c1ccc(C)c(F)c1F
InChIInChI=1S/C22H21F3/c1-14(2)20(23)13-18(6)16(4)9-7-15(3)8-11-19-12-10-17(5)21(24)22(19)25/h7-13H,1,3-4,6H2,2,5H3/b9-7-,11-8+,20-13+
InChIKeyMDCWHYXHULIXNL-LHQYNRDBSA-N
MW342.40 g/mol
LogP6.94
Rot. Bonds7

About 2,3-difluoro-1-[(1E,4Z,8E)-9-fluoro-10-methyl-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-methylbenzene

2,3-difluoro-1-[(1E,4Z,8E)-9-fluoro-10-methyl-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-methylbenzene (PubChem CID 143875025) has the molecular formula C22H21F3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2,3-difluoro-1-[(1E,4Z,8E)-9-fluoro-10-methyl-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-methylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[(1E,4Z,8E)-9-fluoro-10-methyl-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-methylbenzene
PubChem CID143875025
Molecular FormulaC22H21F3
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name2,3-difluoro-1-[(1E,4Z,8E)-9-fluoro-10-methyl-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-methylbenzene
SMILESC=C(/C=C\C(=C)C(=C)/C=C(/F)C(=C)C)/C=C/c1ccc(C)c(F)c1F
InChIInChI=1S/C22H21F3/c1-14(2)20(23)13-18(6)16(4)9-7-15(3)8-11-19-12-10-17(5)21(24)22(19)25/h7-13H,1,3-4,6H2,2,5H3/b9-7-,11-8+,20-13+
InChIKeyMDCWHYXHULIXNL-LHQYNRDBSA-N
XLogP6.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.40
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(1E,4Z,8Z)-10-ethoxy-8,9-difluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-methylbenzene
CID 143875229
1-[(1E,4Z,8E)-10-ethoxy-8-fluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]benzene
CID 143909058
4-[(1E,4Z,8Z)-10-ethoxy-8,9-difluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-3-fluorophenol
CID 143875201
(E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid
CID 119008544
(E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-3-en-1-amine
CID 107514676
methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate
CID 131886234
3-acetyl-2-fluoro-4-methylbenzaldehyde
CID 171010106
2,6-difluoro-3-methylbenzaldehyde
CID 2774137
[4-methyl-3-[(Z)-3-methylidene-4-oxopent-1-enyl]phenyl]carbamic acid
CID 162728388
(E)-3-(4-ethoxy-2,3-difluorophenyl)prop-2-enoic acid
CID 46737624
(5Z)-2-fluoro-10-methyl-3,4,7,8-tetramethylideneundeca-1,5,9-triene
CID 143773264
(1Z,3E)-1,4-difluoro-2,5-dimethylhexa-1,3,5-triene
CID 142858277

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[(1E,4Z,8E)-9-fluoro-10-methyl-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-methylbenzene?
The IUPAC name of 2,3-difluoro-1-[(1E,4Z,8E)-9-fluoro-10-methyl-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-methylbenzene (CID 143875025) is 2,3-difluoro-1-[(1E,4Z,8E)-9-fluoro-10-methyl-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-methylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[(1E,4Z,8E)-9-fluoro-10-methyl-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-methylbenzene?
The canonical SMILES for 2,3-difluoro-1-[(1E,4Z,8E)-9-fluoro-10-methyl-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-methylbenzene is C=C(/C=C\C(=C)C(=C)/C=C(/F)C(=C)C)/C=C/c1ccc(C)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[(1E,4Z,8E)-9-fluoro-10-methyl-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-methylbenzene?
The InChIKey is MDCWHYXHULIXNL-LHQYNRDBSA-N. The full InChI is InChI=1S/C22H21F3/c1-14(2)20(23)13-18(6)16(4)9-7-15(3)8-11-19-12-10-17(5)21(24)22(19)25/h7-13H,1,3-4,6H2,2,5H3/b9-7-,11-8+,20-13+.
What are the key properties of 2,3-difluoro-1-[(1E,4Z,8E)-9-fluoro-10-methyl-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-methylbenzene?
2,3-difluoro-1-[(1E,4Z,8E)-9-fluoro-10-methyl-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-methylbenzene has a molecular weight of 342.40 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[(1E,4Z,8E)-9-fluoro-10-methyl-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-methylbenzene is sourced from PubChem (CID 143875025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).