2-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-5-propyloxane

C22H23F5O2 — CID 58090399

IUPAC2-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-5-propyloxane
SMILESCCCC1CCC(c2ccc(-c3cc(F)c(OCC(F)(F)F)c(F)c3)cc2)OC1
InChIInChI=1S/C22H23F5O2/c1-2-3-14-4-9-20(28-12-14)16-7-5-15(6-8-16)17-10-18(23)21(19(24)11-17)29-13-22(25,26)27/h5-8,10-11,14,20H,2-4,9,12-13H2,1H3
InChIKeyCNRJKHSURODYDH-UHFFFAOYSA-N
MW414.41 g/mol
LogP6.84
Rot. Bonds6

About 2-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-5-propyloxane

2-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-5-propyloxane (PubChem CID 58090399) has the molecular formula C22H23F5O2 and a molecular weight of 414.41 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-5-propyloxane.

Molecular Properties

Compound Name2-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-5-propyloxane
PubChem CID58090399
Molecular FormulaC22H23F5O2
Molecular Weight414.41 g/mol
Exact Mass414.16
IUPAC Name2-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-5-propyloxane
SMILESCCCC1CCC(c2ccc(-c3cc(F)c(OCC(F)(F)F)c(F)c3)cc2)OC1
InChIInChI=1S/C22H23F5O2/c1-2-3-14-4-9-20(28-12-14)16-7-5-15(6-8-16)17-10-18(23)21(19(24)11-17)29-13-22(25,26)27/h5-8,10-11,14,20H,2-4,9,12-13H2,1H3
InChIKeyCNRJKHSURODYDH-UHFFFAOYSA-N
XLogP6.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.41
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384206
2-[4-[4-[difluoro-(2,3,4-trifluoro-6-methylphenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane
CID 146254642
5-butyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methoxy]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methoxy]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methoxy]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methoxy]-3,5-difluorophenyl]phenyl]-5-propyloxane
CID 162016466
2-[4-[3,5-difluoro-4-(4-fluorobutoxy)phenyl]phenyl]-5-propyloxane;2-[4-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]phenyl]-5-ethyloxane;2-[4-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]phenyl]-5-propyloxane;1,3-difluoro-2-(3-fluoropropoxy)-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]benzene;2-[4-[3,5-difluoro-4-(3-fluoropropoxy)phenyl]phenyl]-5-ethyloxane;2-[4-[3,5-difluoro-4-(3-fluoropropoxy)phenyl]phenyl]-5-propyloxane
CID 157280702
5-butyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-propyloxane
CID 159187148
[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl] 4-(5-propyloxan-2-yl)benzoate
CID 90179529
5-butyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane
CID 159816336
2-[4-[4-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane
CID 90293857
2-[4-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-difluorophenyl]phenyl]-5-propyloxane
CID 118858833
2-[4-[4-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane
CID 123940415
2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-methyloxane;trihydrofluoride
CID 142297572
1,3-difluoro-6-(4-propylcyclohexyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855248

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-5-propyloxane?
The IUPAC name of 2-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-5-propyloxane (CID 58090399) is 2-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-5-propyloxane.
What is the SMILES notation for 2-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-5-propyloxane?
The canonical SMILES for 2-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-5-propyloxane is CCCC1CCC(c2ccc(-c3cc(F)c(OCC(F)(F)F)c(F)c3)cc2)OC1.
What is the InChIKey of 2-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-5-propyloxane?
The InChIKey is CNRJKHSURODYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5O2/c1-2-3-14-4-9-20(28-12-14)16-7-5-15(6-8-16)17-10-18(23)21(19(24)11-17)29-13-22(25,26)27/h5-8,10-11,14,20H,2-4,9,12-13H2,1H3.
What are the key properties of 2-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-5-propyloxane?
2-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-5-propyloxane has a molecular weight of 414.41 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-5-propyloxane is sourced from PubChem (CID 58090399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).