1,3-difluoro-5-[4-(4-prop-2-enylphenyl)phenyl]-2-(3,4,5-trifluorophenyl)benzene

C27H17F5 — CID 122659421

IUPAC1,3-difluoro-5-[4-(4-prop-2-enylphenyl)phenyl]-2-(3,4,5-trifluorophenyl)benzene
SMILESC=CCc1ccc(-c2ccc(-c3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C27H17F5/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-22(28)26(23(29)13-20)21-14-24(30)27(32)25(31)15-21/h2,4-15H,1,3H2
InChIKeyNZKPXPFVPBRYRT-UHFFFAOYSA-N
MW436.42 g/mol
LogP8.11
Rot. Bonds5

About 1,3-difluoro-5-[4-(4-prop-2-enylphenyl)phenyl]-2-(3,4,5-trifluorophenyl)benzene

1,3-difluoro-5-[4-(4-prop-2-enylphenyl)phenyl]-2-(3,4,5-trifluorophenyl)benzene (PubChem CID 122659421) has the molecular formula C27H17F5 and a molecular weight of 436.42 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-(4-prop-2-enylphenyl)phenyl]-2-(3,4,5-trifluorophenyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[4-(4-prop-2-enylphenyl)phenyl]-2-(3,4,5-trifluorophenyl)benzene
PubChem CID122659421
Molecular FormulaC27H17F5
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Name1,3-difluoro-5-[4-(4-prop-2-enylphenyl)phenyl]-2-(3,4,5-trifluorophenyl)benzene
SMILESC=CCc1ccc(-c2ccc(-c3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C27H17F5/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-22(28)26(23(29)13-20)21-14-24(30)27(32)25(31)15-21/h2,4-15H,1,3H2
InChIKeyNZKPXPFVPBRYRT-UHFFFAOYSA-N
XLogP8.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.42
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-difluoro-5-[4-(4-prop-2-enylphenyl)phenyl]-2-(3,4,5-trifluorophenyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[4-(4-prop-2-enylphenyl)phenyl]-2-(3,4,5-trifluorophenyl)benzene?
The IUPAC name of 1,3-difluoro-5-[4-(4-prop-2-enylphenyl)phenyl]-2-(3,4,5-trifluorophenyl)benzene (CID 122659421) is 1,3-difluoro-5-[4-(4-prop-2-enylphenyl)phenyl]-2-(3,4,5-trifluorophenyl)benzene.
What is the SMILES notation for 1,3-difluoro-5-[4-(4-prop-2-enylphenyl)phenyl]-2-(3,4,5-trifluorophenyl)benzene?
The canonical SMILES for 1,3-difluoro-5-[4-(4-prop-2-enylphenyl)phenyl]-2-(3,4,5-trifluorophenyl)benzene is C=CCc1ccc(-c2ccc(-c3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.
What is the InChIKey of 1,3-difluoro-5-[4-(4-prop-2-enylphenyl)phenyl]-2-(3,4,5-trifluorophenyl)benzene?
The InChIKey is NZKPXPFVPBRYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F5/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-22(28)26(23(29)13-20)21-14-24(30)27(32)25(31)15-21/h2,4-15H,1,3H2.
What are the key properties of 1,3-difluoro-5-[4-(4-prop-2-enylphenyl)phenyl]-2-(3,4,5-trifluorophenyl)benzene?
1,3-difluoro-5-[4-(4-prop-2-enylphenyl)phenyl]-2-(3,4,5-trifluorophenyl)benzene has a molecular weight of 436.42 g/mol, XLogP of 8.11, 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-(4-prop-2-enylphenyl)phenyl]-2-(3,4,5-trifluorophenyl)benzene is sourced from PubChem (CID 122659421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).