1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene

C21H15F5 — CID 86196386

IUPAC1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene
SMILESCCCc1ccc(-c2cc(F)c(-c3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C21H15F5/c1-2-3-12-4-6-13(7-5-12)14-8-16(22)20(17(23)9-14)15-10-18(24)21(26)19(25)11-15/h4-11H,2-3H2,1H3
InChIKeyWZQGNQMMXXITQO-UHFFFAOYSA-N
MW362.34 g/mol
LogP6.67
Rot. Bonds4

About 1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene

1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene (PubChem CID 86196386) has the molecular formula C21H15F5 and a molecular weight of 362.34 g/mol. Its IUPAC name is 1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene
PubChem CID86196386
Molecular FormulaC21H15F5
Molecular Weight362.34 g/mol
Exact Mass362.11
IUPAC Name1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene
SMILESCCCc1ccc(-c2cc(F)c(-c3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C21H15F5/c1-2-3-12-4-6-13(7-5-12)14-8-16(22)20(17(23)9-14)15-10-18(24)21(26)19(25)11-15/h4-11H,2-3H2,1H3
InChIKeyWZQGNQMMXXITQO-UHFFFAOYSA-N
XLogP6.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.34
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

fluoromethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 161382729
ethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 144658313
5-[4-[4-(4-butylphenyl)phenyl]phenyl]-1,2,3-trifluorobenzene;5-[4-[4-(4-ethylphenyl)phenyl]phenyl]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[4-[4-(4-pentylphenyl)phenyl]phenyl]benzene;1,2,3-trifluoro-5-[4-[4-(4-propylphenyl)phenyl]phenyl]benzene
CID 157287017
2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-(4-propylphenyl)ethyl]benzene
CID 18513408
2-(4-cyclobutylphenyl)-1,3-difluoro-5-(4-propylphenyl)benzene
CID 166999626
1-fluoro-2,3-dimethyl-5-(4-propylphenyl)benzene
CID 143260820
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
2-fluoro-1-methyl-4-[4-(4-propylphenyl)phenyl]benzene
CID 59933450
2,6-difluoro-4-(4-propylphenyl)benzaldehyde
CID 22561373
1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene
CID 90411734
2-propyl-7-(3,4,5-trifluorophenyl)phenanthrene
CID 22044943
1-[3,5-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluoro-4-iodobenzene
CID 10983546

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene?
The IUPAC name of 1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene (CID 86196386) is 1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene.
What is the SMILES notation for 1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene?
The canonical SMILES for 1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene is CCCc1ccc(-c2cc(F)c(-c3cc(F)c(F)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene?
The InChIKey is WZQGNQMMXXITQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5/c1-2-3-12-4-6-13(7-5-12)14-8-16(22)20(17(23)9-14)15-10-18(24)21(26)19(25)11-15/h4-11H,2-3H2,1H3.
What are the key properties of 1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene?
1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene has a molecular weight of 362.34 g/mol, XLogP of 6.67, 4 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-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene is sourced from PubChem (CID 86196386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).