2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene

C29H31F9O — CID 20653816

IUPAC2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILESCCCC1CCC(C2CCC(c3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C29H31F9O/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-22(30)27(23(31)13-20)29(37,38)39-21-14-24(32)26(25(33)15-21)28(34,35)36/h12-19H,2-11H2,1H3
InChIKeyPIHABACLYLKWCH-UHFFFAOYSA-N
MW566.55 g/mol
LogP10.27
Rot. Bonds7

About 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene

2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene (PubChem CID 20653816) has the molecular formula C29H31F9O and a molecular weight of 566.55 g/mol. Its IUPAC name is 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
PubChem CID20653816
Molecular FormulaC29H31F9O
Molecular Weight566.55 g/mol
Exact Mass566.22
IUPAC Name2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILESCCCC1CCC(C2CCC(c3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C29H31F9O/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-22(30)27(23(31)13-20)29(37,38)39-21-14-24(32)26(25(33)15-21)28(34,35)36/h12-19H,2-11H2,1H3
InChIKeyPIHABACLYLKWCH-UHFFFAOYSA-N
XLogP10.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.55
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
CID 89280295
2-[difluoro-(4-fluorophenoxy)methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 20654174
1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-propylcycloheptane
CID 118360369
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 59328288
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 20654003
2-[[3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 170842709
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]benzene
CID 122578154
2-[4-[4-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 134222409
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20654099
5-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 118283125
1,3-difluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-2-(trifluoromethyl)benzene
CID 54565948
4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 20654222

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene (CID 20653816) is 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene is CCCC1CCC(C2CCC(c3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)CC2)CC1.
What is the InChIKey of 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The InChIKey is PIHABACLYLKWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F9O/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-22(30)27(23(31)13-20)29(37,38)39-21-14-24(32)26(25(33)15-21)28(34,35)36/h12-19H,2-11H2,1H3.
What are the key properties of 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene has a molecular weight of 566.55 g/mol, XLogP of 10.27, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 20653816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).