1-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2,3-difluoro-4-methylbenzene

C22H17F5 — CID 155148619

IUPAC1-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2,3-difluoro-4-methylbenzene
SMILESCc1ccc(CCc2cc(F)c(-c3ccc(C)c(F)c3F)c(F)c2)c(F)c1
InChIInChI=1S/C22H17F5/c1-12-3-6-15(17(23)9-12)7-5-14-10-18(24)20(19(25)11-14)16-8-4-13(2)21(26)22(16)27/h3-4,6,8-11H,5,7H2,1-2H3
InChIKeyKNFVIOZVUHWJOI-UHFFFAOYSA-N
MW376.37 g/mol
LogP6.45
Rot. Bonds4

About 1-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2,3-difluoro-4-methylbenzene

1-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2,3-difluoro-4-methylbenzene (PubChem CID 155148619) has the molecular formula C22H17F5 and a molecular weight of 376.37 g/mol. Its IUPAC name is 1-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2,3-difluoro-4-methylbenzene
PubChem CID155148619
Molecular FormulaC22H17F5
Molecular Weight376.37 g/mol
Exact Mass376.13
IUPAC Name1-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2,3-difluoro-4-methylbenzene
SMILESCc1ccc(CCc2cc(F)c(-c3ccc(C)c(F)c3F)c(F)c2)c(F)c1
InChIInChI=1S/C22H17F5/c1-12-3-6-15(17(23)9-12)7-5-14-10-18(24)20(19(25)11-14)16-8-4-13(2)21(26)22(16)27/h3-4,6,8-11H,5,7H2,1-2H3
InChIKeyKNFVIOZVUHWJOI-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.37
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2,3-difluoro-4-methylbenzene?
The IUPAC name of 1-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2,3-difluoro-4-methylbenzene (CID 155148619) is 1-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2,3-difluoro-4-methylbenzene.
What is the SMILES notation for 1-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2,3-difluoro-4-methylbenzene?
The canonical SMILES for 1-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2,3-difluoro-4-methylbenzene is Cc1ccc(CCc2cc(F)c(-c3ccc(C)c(F)c3F)c(F)c2)c(F)c1.
What is the InChIKey of 1-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2,3-difluoro-4-methylbenzene?
The InChIKey is KNFVIOZVUHWJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F5/c1-12-3-6-15(17(23)9-12)7-5-14-10-18(24)20(19(25)11-14)16-8-4-13(2)21(26)22(16)27/h3-4,6,8-11H,5,7H2,1-2H3.
What are the key properties of 1-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2,3-difluoro-4-methylbenzene?
1-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2,3-difluoro-4-methylbenzene has a molecular weight of 376.37 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2,3-difluoro-4-methylbenzene is sourced from PubChem (CID 155148619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).