2-fluoro-4-(4-methylphenyl)-1-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]benzene

C20H16F4 — CID 167053619

IUPAC2-fluoro-4-(4-methylphenyl)-1-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]benzene
SMILESC=C/C(=C\C(F)=C(\F)CF)c1ccc(-c2ccc(C)cc2)cc1F
InChIInChI=1S/C20H16F4/c1-3-14(10-19(23)20(24)12-21)17-9-8-16(11-18(17)22)15-6-4-13(2)5-7-15/h3-11H,1,12H2,2H3/b14-10+,20-19-
InChIKeyZZZKNFKRZRVWFQ-JVJPFGRJSA-N
MW332.34 g/mol
LogP6.49
Rot. Bonds5

About 2-fluoro-4-(4-methylphenyl)-1-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]benzene

2-fluoro-4-(4-methylphenyl)-1-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]benzene (PubChem CID 167053619) has the molecular formula C20H16F4 and a molecular weight of 332.34 g/mol. Its IUPAC name is 2-fluoro-4-(4-methylphenyl)-1-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]benzene.

Molecular Properties

Compound Name2-fluoro-4-(4-methylphenyl)-1-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]benzene
PubChem CID167053619
Molecular FormulaC20H16F4
Molecular Weight332.34 g/mol
Exact Mass332.12
IUPAC Name2-fluoro-4-(4-methylphenyl)-1-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]benzene
SMILESC=C/C(=C\C(F)=C(\F)CF)c1ccc(-c2ccc(C)cc2)cc1F
InChIInChI=1S/C20H16F4/c1-3-14(10-19(23)20(24)12-21)17-9-8-16(11-18(17)22)15-6-4-13(2)5-7-15/h3-11H,1,12H2,2H3/b14-10+,20-19-
InChIKeyZZZKNFKRZRVWFQ-JVJPFGRJSA-N
XLogP6.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.34
LogP ≤ 56.49
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

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Isopropylbiphenyl
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CID 74681

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-methylphenyl)-1-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]benzene?
The IUPAC name of 2-fluoro-4-(4-methylphenyl)-1-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]benzene (CID 167053619) is 2-fluoro-4-(4-methylphenyl)-1-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]benzene.
What is the SMILES notation for 2-fluoro-4-(4-methylphenyl)-1-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]benzene?
The canonical SMILES for 2-fluoro-4-(4-methylphenyl)-1-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]benzene is C=C/C(=C\C(F)=C(\F)CF)c1ccc(-c2ccc(C)cc2)cc1F.
What is the InChIKey of 2-fluoro-4-(4-methylphenyl)-1-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]benzene?
The InChIKey is ZZZKNFKRZRVWFQ-JVJPFGRJSA-N. The full InChI is InChI=1S/C20H16F4/c1-3-14(10-19(23)20(24)12-21)17-9-8-16(11-18(17)22)15-6-4-13(2)5-7-15/h3-11H,1,12H2,2H3/b14-10+,20-19-.
What are the key properties of 2-fluoro-4-(4-methylphenyl)-1-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]benzene?
2-fluoro-4-(4-methylphenyl)-1-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]benzene has a molecular weight of 332.34 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-methylphenyl)-1-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]benzene is sourced from PubChem (CID 167053619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).