1,3-difluoro-5-(4-methylphenyl)-2-[(2E,4Z)-3,4,5-trifluoro-7-methylocta-2,4,6-trienyl]benzene

C22H19F5 — CID 134254273

IUPAC1,3-difluoro-5-(4-methylphenyl)-2-[(2E,4Z)-3,4,5-trifluoro-7-methylocta-2,4,6-trienyl]benzene
SMILESCC(C)=C/C(F)=C(F)\C(F)=C/Cc1c(F)cc(-c2ccc(C)cc2)cc1F
InChIInChI=1S/C22H19F5/c1-13(2)10-21(26)22(27)18(23)9-8-17-19(24)11-16(12-20(17)25)15-6-4-14(3)5-7-15/h4-7,9-12H,8H2,1-3H3/b18-9+,22-21-
InChIKeyAACRERIKCUNBDV-MOTNVCRKSA-N
MW378.38 g/mol
LogP7.45
Rot. Bonds5

About 1,3-difluoro-5-(4-methylphenyl)-2-[(2E,4Z)-3,4,5-trifluoro-7-methylocta-2,4,6-trienyl]benzene

1,3-difluoro-5-(4-methylphenyl)-2-[(2E,4Z)-3,4,5-trifluoro-7-methylocta-2,4,6-trienyl]benzene (PubChem CID 134254273) has the molecular formula C22H19F5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 1,3-difluoro-5-(4-methylphenyl)-2-[(2E,4Z)-3,4,5-trifluoro-7-methylocta-2,4,6-trienyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-5-(4-methylphenyl)-2-[(2E,4Z)-3,4,5-trifluoro-7-methylocta-2,4,6-trienyl]benzene
PubChem CID134254273
Molecular FormulaC22H19F5
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name1,3-difluoro-5-(4-methylphenyl)-2-[(2E,4Z)-3,4,5-trifluoro-7-methylocta-2,4,6-trienyl]benzene
SMILESCC(C)=C/C(F)=C(F)\C(F)=C/Cc1c(F)cc(-c2ccc(C)cc2)cc1F
InChIInChI=1S/C22H19F5/c1-13(2)10-21(26)22(27)18(23)9-8-17-19(24)11-16(12-20(17)25)15-6-4-14(3)5-7-15/h4-7,9-12H,8H2,1-3H3/b18-9+,22-21-
InChIKeyAACRERIKCUNBDV-MOTNVCRKSA-N
XLogP7.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.38
LogP ≤ 57.45
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

2-fluoro-4-(4-methylphenyl)-1-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]benzene
CID 167053619
1,3-difluoro-5-(4-methylphenyl)-2-methylsulfanylbenzene
CID 163198061
1,3-difluoro-5-(4-methylphenyl)-2-(trifluoromethyl)benzene
CID 21026844
1,3-difluoro-5-methyl-2-[1-[4-(4-methylphenyl)phenyl]prop-1-en-2-yl]benzene
CID 123971474
1,3-difluoro-2-(fluoromethyl)-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 59557505
[2,6-difluoro-4-(4-methylphenyl)phenyl]-difluoromethanol
CID 70852511
2-fluoro-1-methyl-4-[4-(4-methylphenyl)phenyl]benzene
CID 22899602
2-(3,4-difluorophenyl)-6,8-bis(3-methylbut-2-enyl)-4H-chromene-3,5,7-triol
CID 141445640
[4-(3,4-difluorophenyl)-2,6-dimethylphenyl]methanol
CID 172876855
2-fluoro-4-(4-methylphenyl)-1-(trifluoromethyl)benzene
CID 21026890
2,6-difluoro-4-(4-methylphenyl)benzonitrile
CID 20714839
2,6-bis(4-chlorophenyl)-4-(4-methylphenyl)pyridine
CID 101453856

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-(4-methylphenyl)-2-[(2E,4Z)-3,4,5-trifluoro-7-methylocta-2,4,6-trienyl]benzene?
The IUPAC name of 1,3-difluoro-5-(4-methylphenyl)-2-[(2E,4Z)-3,4,5-trifluoro-7-methylocta-2,4,6-trienyl]benzene (CID 134254273) is 1,3-difluoro-5-(4-methylphenyl)-2-[(2E,4Z)-3,4,5-trifluoro-7-methylocta-2,4,6-trienyl]benzene.
What is the SMILES notation for 1,3-difluoro-5-(4-methylphenyl)-2-[(2E,4Z)-3,4,5-trifluoro-7-methylocta-2,4,6-trienyl]benzene?
The canonical SMILES for 1,3-difluoro-5-(4-methylphenyl)-2-[(2E,4Z)-3,4,5-trifluoro-7-methylocta-2,4,6-trienyl]benzene is CC(C)=C/C(F)=C(F)\C(F)=C/Cc1c(F)cc(-c2ccc(C)cc2)cc1F.
What is the InChIKey of 1,3-difluoro-5-(4-methylphenyl)-2-[(2E,4Z)-3,4,5-trifluoro-7-methylocta-2,4,6-trienyl]benzene?
The InChIKey is AACRERIKCUNBDV-MOTNVCRKSA-N. The full InChI is InChI=1S/C22H19F5/c1-13(2)10-21(26)22(27)18(23)9-8-17-19(24)11-16(12-20(17)25)15-6-4-14(3)5-7-15/h4-7,9-12H,8H2,1-3H3/b18-9+,22-21-.
What are the key properties of 1,3-difluoro-5-(4-methylphenyl)-2-[(2E,4Z)-3,4,5-trifluoro-7-methylocta-2,4,6-trienyl]benzene?
1,3-difluoro-5-(4-methylphenyl)-2-[(2E,4Z)-3,4,5-trifluoro-7-methylocta-2,4,6-trienyl]benzene has a molecular weight of 378.38 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-(4-methylphenyl)-2-[(2E,4Z)-3,4,5-trifluoro-7-methylocta-2,4,6-trienyl]benzene is sourced from PubChem (CID 134254273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).