1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-(4-methylphenyl)benzene

C16H10F8O — CID 21026826

IUPAC1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-(4-methylphenyl)benzene
SMILESCc1ccc(-c2cc(F)c(OC(F)(F)C(F)C(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C16H10F8O/c1-8-2-4-9(5-3-8)10-6-11(17)13(12(18)7-10)25-16(23,24)14(19)15(20,21)22/h2-7,14H,1H3
InChIKeyWKRRXVSXWSCWSF-UHFFFAOYSA-N
MW370.24 g/mol
LogP5.81
Rot. Bonds4

About 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-(4-methylphenyl)benzene

1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-(4-methylphenyl)benzene (PubChem CID 21026826) has the molecular formula C16H10F8O and a molecular weight of 370.24 g/mol. Its IUPAC name is 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-(4-methylphenyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-(4-methylphenyl)benzene
PubChem CID21026826
Molecular FormulaC16H10F8O
Molecular Weight370.24 g/mol
Exact Mass370.06
IUPAC Name1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-(4-methylphenyl)benzene
SMILESCc1ccc(-c2cc(F)c(OC(F)(F)C(F)C(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C16H10F8O/c1-8-2-4-9(5-3-8)10-6-11(17)13(12(18)7-10)25-16(23,24)14(19)15(20,21)22/h2-7,14H,1H3
InChIKeyWKRRXVSXWSCWSF-UHFFFAOYSA-N
XLogP5.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.24
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-[4-(2-methoxyethyl)cyclohexyl]phenyl]benzene
CID 54167691
1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]benzene
CID 22080411
2-(difluoromethoxy)-1,3-difluoro-5-(4-methylphenyl)benzene
CID 21026870
1,3-difluoro-5-(4-methylphenyl)-2-(trifluoromethyl)benzene
CID 21026844
1,3-difluoro-5-[4-(4-fluorocyclohexyl)phenyl]-2-(1,1,2,2-tetrafluoroethoxy)benzene
CID 18344011
1-(1,1,2,3,3,3-hexafluoropropoxy)-3-methylbenzene
CID 152766839
[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2-chloro-6-fluoro-4-(4-methylphenyl)benzoate
CID 162555124
[2,6-difluoro-4-(4-methylphenyl)phenyl]-difluoromethanol
CID 70852511
2-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylphenyl)benzene
CID 134222331
2-[3,5-difluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluoro-5-[2-[4-(methoxymethoxy)cyclohexyl]ethyl]benzene
CID 22080080
2-butoxy-1,3-difluoro-5-[4-(4-methylphenyl)phenyl]benzene
CID 145222957
2-fluoro-4-(4-methylphenyl)-1-(trifluoromethyl)benzene
CID 21026890

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-(4-methylphenyl)benzene?
The IUPAC name of 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-(4-methylphenyl)benzene (CID 21026826) is 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-(4-methylphenyl)benzene.
What is the SMILES notation for 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-(4-methylphenyl)benzene?
The canonical SMILES for 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-(4-methylphenyl)benzene is Cc1ccc(-c2cc(F)c(OC(F)(F)C(F)C(F)(F)F)c(F)c2)cc1.
What is the InChIKey of 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-(4-methylphenyl)benzene?
The InChIKey is WKRRXVSXWSCWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F8O/c1-8-2-4-9(5-3-8)10-6-11(17)13(12(18)7-10)25-16(23,24)14(19)15(20,21)22/h2-7,14H,1H3.
What are the key properties of 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-(4-methylphenyl)benzene?
1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-(4-methylphenyl)benzene has a molecular weight of 370.24 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-(4-methylphenyl)benzene is sourced from PubChem (CID 21026826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).