1,2,3-trifluoro-5-[2-fluoro-4-[4-(5-methylhexa-2,4-dien-2-yl)phenyl]phenyl]benzene

C25H20F4 — CID 123834454

IUPAC1,2,3-trifluoro-5-[2-fluoro-4-[4-(5-methylhexa-2,4-dien-2-yl)phenyl]phenyl]benzene
SMILESCC(C)=CC=C(C)c1ccc(-c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C25H20F4/c1-15(2)4-5-16(3)17-6-8-18(9-7-17)19-10-11-21(22(26)12-19)20-13-23(27)25(29)24(28)14-20/h4-14H,1-3H3
InChIKeyGSVROZGDZYSERM-UHFFFAOYSA-N
MW396.43 g/mol
LogP7.95
Rot. Bonds4

About 1,2,3-trifluoro-5-[2-fluoro-4-[4-(5-methylhexa-2,4-dien-2-yl)phenyl]phenyl]benzene

1,2,3-trifluoro-5-[2-fluoro-4-[4-(5-methylhexa-2,4-dien-2-yl)phenyl]phenyl]benzene (PubChem CID 123834454) has the molecular formula C25H20F4 and a molecular weight of 396.43 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-fluoro-4-[4-(5-methylhexa-2,4-dien-2-yl)phenyl]phenyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[2-fluoro-4-[4-(5-methylhexa-2,4-dien-2-yl)phenyl]phenyl]benzene
PubChem CID123834454
Molecular FormulaC25H20F4
Molecular Weight396.43 g/mol
Exact Mass396.15
IUPAC Name1,2,3-trifluoro-5-[2-fluoro-4-[4-(5-methylhexa-2,4-dien-2-yl)phenyl]phenyl]benzene
SMILESCC(C)=CC=C(C)c1ccc(-c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C25H20F4/c1-15(2)4-5-16(3)17-6-8-18(9-7-17)19-10-11-21(22(26)12-19)20-13-23(27)25(29)24(28)14-20/h4-14H,1-3H3
InChIKeyGSVROZGDZYSERM-UHFFFAOYSA-N
XLogP7.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.43
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[2-fluoro-4-[4-(5-methylhexa-2,4-dien-2-yl)phenyl]phenyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[2-fluoro-4-[4-(5-methylhexa-2,4-dien-2-yl)phenyl]phenyl]benzene (CID 123834454) is 1,2,3-trifluoro-5-[2-fluoro-4-[4-(5-methylhexa-2,4-dien-2-yl)phenyl]phenyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[2-fluoro-4-[4-(5-methylhexa-2,4-dien-2-yl)phenyl]phenyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[2-fluoro-4-[4-(5-methylhexa-2,4-dien-2-yl)phenyl]phenyl]benzene is CC(C)=CC=C(C)c1ccc(-c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 1,2,3-trifluoro-5-[2-fluoro-4-[4-(5-methylhexa-2,4-dien-2-yl)phenyl]phenyl]benzene?
The InChIKey is GSVROZGDZYSERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4/c1-15(2)4-5-16(3)17-6-8-18(9-7-17)19-10-11-21(22(26)12-19)20-13-23(27)25(29)24(28)14-20/h4-14H,1-3H3.
What are the key properties of 1,2,3-trifluoro-5-[2-fluoro-4-[4-(5-methylhexa-2,4-dien-2-yl)phenyl]phenyl]benzene?
1,2,3-trifluoro-5-[2-fluoro-4-[4-(5-methylhexa-2,4-dien-2-yl)phenyl]phenyl]benzene has a molecular weight of 396.43 g/mol, XLogP of 7.95, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[2-fluoro-4-[4-(5-methylhexa-2,4-dien-2-yl)phenyl]phenyl]benzene is sourced from PubChem (CID 123834454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).