2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane

C22H27F7O3 — CID 126501483

IUPAC2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
SMILESCCCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(OC(F)(F)F)c(F)c3)CC2)OC1
InChIInChI=1S/C22H27F7O3/c1-2-3-13-4-9-19(30-12-13)14-5-7-15(8-6-14)21(25,26)31-16-10-17(23)20(18(24)11-16)32-22(27,28)29/h10-11,13-15,19H,2-9,12H2,1H3
InChIKeyBYCIUDXAOBVXPK-UHFFFAOYSA-N
MW472.44 g/mol
LogP7.24
Rot. Bonds7

About 2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane

2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane (PubChem CID 126501483) has the molecular formula C22H27F7O3 and a molecular weight of 472.44 g/mol. Its IUPAC name is 2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane.

Molecular Properties

Compound Name2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
PubChem CID126501483
Molecular FormulaC22H27F7O3
Molecular Weight472.44 g/mol
Exact Mass472.18
IUPAC Name2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
SMILESCCCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(OC(F)(F)F)c(F)c3)CC2)OC1
InChIInChI=1S/C22H27F7O3/c1-2-3-13-4-9-19(30-12-13)14-5-7-15(8-6-14)21(25,26)31-16-10-17(23)20(18(24)11-16)32-22(27,28)29/h10-11,13-15,19H,2-9,12H2,1H3
InChIKeyBYCIUDXAOBVXPK-UHFFFAOYSA-N
XLogP7.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen
CID 161263731
2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
CID 90180284
2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane
CID 140749869
5-[[4-[2-[4-[difluoro-(4-propylcyclohexyl)methoxy]cyclohexyl]ethynyl]cyclohexyl]-difluoromethoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 89280449
5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene;ethane
CID 144714424
1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one
CID 58942461
(2R,5S)-5-propyl-2-[4-(trifluoromethyl)cyclohexyl]oxane
CID 102407968
2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-3,5-difluorophenoxy]-difluoromethyl]-5-propyloxane
CID 89280423
2-(3,3-difluoro-2-iodoprop-1-enoxy)-5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluorobenzene
CID 123707380
4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoic acid
CID 20721618
2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]cyclohexyl]-5-propyloxane
CID 118592700
4-[difluoro-[4-[4-(3-propylcyclopentyl)cyclohexyl]cyclohexyl]methoxy]-2-fluoro-1-(trifluoromethoxy)benzene
CID 58555559

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane?
The IUPAC name of 2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane (CID 126501483) is 2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane.
What is the SMILES notation for 2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane?
The canonical SMILES for 2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane is CCCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(OC(F)(F)F)c(F)c3)CC2)OC1.
What is the InChIKey of 2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane?
The InChIKey is BYCIUDXAOBVXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F7O3/c1-2-3-13-4-9-19(30-12-13)14-5-7-15(8-6-14)21(25,26)31-16-10-17(23)20(18(24)11-16)32-22(27,28)29/h10-11,13-15,19H,2-9,12H2,1H3.
What are the key properties of 2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane?
2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane has a molecular weight of 472.44 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane is sourced from PubChem (CID 126501483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).