1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]benzene

C25H26F8O2 — CID 22080411

IUPAC1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]benzene
SMILESCOCC1CCC(CCc2ccc(-c3cc(F)c(OC(F)(F)C(F)C(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C25H26F8O2/c1-34-14-17-6-4-15(5-7-17)2-3-16-8-10-18(11-9-16)19-12-20(26)22(21(27)13-19)35-25(32,33)23(28)24(29,30)31/h8-13,15,17,23H,2-7,14H2,1H3
InChIKeyHIYPCWGLUNZUNG-UHFFFAOYSA-N
MW510.47 g/mol
LogP7.89
Rot. Bonds9

About 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]benzene

1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]benzene (PubChem CID 22080411) has the molecular formula C25H26F8O2 and a molecular weight of 510.47 g/mol. Its IUPAC name is 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]benzene
PubChem CID22080411
Molecular FormulaC25H26F8O2
Molecular Weight510.47 g/mol
Exact Mass510.18
IUPAC Name1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]benzene
SMILESCOCC1CCC(CCc2ccc(-c3cc(F)c(OC(F)(F)C(F)C(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C25H26F8O2/c1-34-14-17-6-4-15(5-7-17)2-3-16-8-10-18(11-9-16)19-12-20(26)22(21(27)13-19)35-25(32,33)23(28)24(29,30)31/h8-13,15,17,23H,2-7,14H2,1H3
InChIKeyHIYPCWGLUNZUNG-UHFFFAOYSA-N
XLogP7.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.47
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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
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
1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-(4-methylphenyl)benzene
CID 21026826
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
CID 22080335
2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 22080455
1,3-difluoro-2-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]-5-[2-(4-propylcyclohexyl)ethyl]benzene
CID 23297290
2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-(4-iodocyclohexyl)ethyl]phenyl]benzene
CID 162547419
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]benzene
CID 22080212
2-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene
CID 54120723
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-[4-(methoxymethoxy)cyclohexyl]cyclohexyl]ethyl]benzene
CID 22080262
1-[(E)-3-fluoroprop-2-enyl]-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]benzene
CID 19781025
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzene
CID 22080079

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]benzene?
The IUPAC name of 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]benzene (CID 22080411) is 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]benzene?
The canonical SMILES for 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]benzene is COCC1CCC(CCc2ccc(-c3cc(F)c(OC(F)(F)C(F)C(F)(F)F)c(F)c3)cc2)CC1.
What is the InChIKey of 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]benzene?
The InChIKey is HIYPCWGLUNZUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F8O2/c1-34-14-17-6-4-15(5-7-17)2-3-16-8-10-18(11-9-16)19-12-20(26)22(21(27)13-19)35-25(32,33)23(28)24(29,30)31/h8-13,15,17,23H,2-7,14H2,1H3.
What are the key properties of 1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]benzene?
1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]benzene has a molecular weight of 510.47 g/mol, XLogP of 7.89, 9 rotatable bonds, 0 hydrogen bond donors, and 2 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-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]benzene is sourced from PubChem (CID 22080411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).