2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene

C29H22F6 — CID 118858881

IUPAC2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene
SMILESCCCc1ccc(-c2ccc(-c3ccc(CCc4cc(F)c(F)c(F)c4)cc3)c(F)c2F)c(F)c1
InChIInChI=1S/C29H22F6/c1-2-3-18-8-11-22(24(30)14-18)23-13-12-21(27(33)28(23)34)20-9-6-17(7-10-20)4-5-19-15-25(31)29(35)26(32)16-19/h6-16H,2-5H2,1H3
InChIKeyLCSPSPRWZYYFMG-UHFFFAOYSA-N
MW484.48 g/mol
LogP8.59
Rot. Bonds7

About 2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene

2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene (PubChem CID 118858881) has the molecular formula C29H22F6 and a molecular weight of 484.48 g/mol. Its IUPAC name is 2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene
PubChem CID118858881
Molecular FormulaC29H22F6
Molecular Weight484.48 g/mol
Exact Mass484.16
IUPAC Name2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene
SMILESCCCc1ccc(-c2ccc(-c3ccc(CCc4cc(F)c(F)c(F)c4)cc3)c(F)c2F)c(F)c1
InChIInChI=1S/C29H22F6/c1-2-3-18-8-11-22(24(30)14-18)23-13-12-21(27(33)28(23)34)20-9-6-17(7-10-20)4-5-19-15-25(31)29(35)26(32)16-19/h6-16H,2-5H2,1H3
InChIKeyLCSPSPRWZYYFMG-UHFFFAOYSA-N
XLogP8.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.48
LogP ≤ 58.59
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

2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
CID 10768709
2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-methylbenzene
CID 141308047
2-fluoro-4-[2-(4-methoxyphenyl)ethyl]-1-(4-propylphenyl)benzene
CID 19906916
2-[4-(2-fluoro-4-propylphenyl)phenyl]ethanol
CID 134432733
2,3-dichloro-1-(4-propylphenyl)-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene
CID 118858550
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
6-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethyl]-1,2,3-trifluoronaphthalene
CID 118858657
1,2,3-trifluoro-5-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethyl]phenyl]benzene
CID 18513410
4-(2-fluoro-4-propylphenyl)phenol
CID 139457311
1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118593552
2,3-difluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene
CID 14495749

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene?
The IUPAC name of 2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene (CID 118858881) is 2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene?
The canonical SMILES for 2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene is CCCc1ccc(-c2ccc(-c3ccc(CCc4cc(F)c(F)c(F)c4)cc3)c(F)c2F)c(F)c1.
What is the InChIKey of 2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene?
The InChIKey is LCSPSPRWZYYFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6/c1-2-3-18-8-11-22(24(30)14-18)23-13-12-21(27(33)28(23)34)20-9-6-17(7-10-20)4-5-19-15-25(31)29(35)26(32)16-19/h6-16H,2-5H2,1H3.
What are the key properties of 2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene?
2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene has a molecular weight of 484.48 g/mol, XLogP of 8.59, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene is sourced from PubChem (CID 118858881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).