2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(4R)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane

C26H38F8O — CID 118191105

IUPAC2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(4R)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
SMILESCC1CCC([C@@H]2CCC(C3CC(F)C(C(F)(F)OC4CC(F)C(F)C(F)C4)C(F)C3)C(F)C2)CC1
InChIInChI=1S/C26H38F8O/c1-13-2-4-14(5-3-13)15-6-7-18(19(27)8-15)16-9-20(28)24(21(29)10-16)26(33,34)35-17-11-22(30)25(32)23(31)12-17/h13-25H,2-12H2,1H3/t13?,14?,15-,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?/m1/s1
InChIKeyUFRFGLCWZZOONN-IJJMALBHSA-N
MW518.57 g/mol
LogP8.06
Rot. Bonds5

About 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(4R)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane

2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(4R)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane (PubChem CID 118191105) has the molecular formula C26H38F8O and a molecular weight of 518.57 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(4R)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(4R)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
PubChem CID118191105
Molecular FormulaC26H38F8O
Molecular Weight518.57 g/mol
Exact Mass518.28
IUPAC Name2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(4R)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
SMILESCC1CCC([C@@H]2CCC(C3CC(F)C(C(F)(F)OC4CC(F)C(F)C(F)C4)C(F)C3)C(F)C2)CC1
InChIInChI=1S/C26H38F8O/c1-13-2-4-14(5-3-13)15-6-7-18(19(27)8-15)16-9-20(28)24(21(29)10-16)26(33,34)35-17-11-22(30)25(32)23(31)12-17/h13-25H,2-12H2,1H3/t13?,14?,15-,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?/m1/s1
InChIKeyUFRFGLCWZZOONN-IJJMALBHSA-N
XLogP8.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane
CID 143266127
2-[[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane
CID 143114577
2-[(3,5-difluoro-4-methylcyclohexyl)oxy-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane
CID 159212553
2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane;molecular hydrogen;dihydrate
CID 159305934
5-(4-cyclohexyl-2-fluorocyclohexyl)-2-[[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]oxy-difluoromethyl]-1,3-difluorocyclohexane
CID 89323801
5-(4-cyclohexylcyclohexyl)-2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane
CID 89323921
4-[[4-(4-cyclohexyl-2-fluorocyclohexyl)-2,6-difluorocyclohexyl]-difluoromethoxy]-2,6-difluorocyclohexane-1-carbonitrile
CID 89323802
2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane
CID 89094542
2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane
CID 142900012
2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate
CID 158971717
2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane;ethane
CID 142900011
5-[difluoro-(4-methylcyclohexyl)methoxy]-1,2,3-trifluorocyclohexane;methane;dihydrate
CID 161347958

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(4R)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane?
The IUPAC name of 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(4R)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane (CID 118191105) is 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(4R)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(4R)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane?
The canonical SMILES for 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(4R)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane is CC1CCC([C@@H]2CCC(C3CC(F)C(C(F)(F)OC4CC(F)C(F)C(F)C4)C(F)C3)C(F)C2)CC1.
What is the InChIKey of 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(4R)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane?
The InChIKey is UFRFGLCWZZOONN-IJJMALBHSA-N. The full InChI is InChI=1S/C26H38F8O/c1-13-2-4-14(5-3-13)15-6-7-18(19(27)8-15)16-9-20(28)24(21(29)10-16)26(33,34)35-17-11-22(30)25(32)23(31)12-17/h13-25H,2-12H2,1H3/t13?,14?,15-,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?/m1/s1.
What are the key properties of 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(4R)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane?
2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(4R)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane has a molecular weight of 518.57 g/mol, XLogP of 8.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(4R)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 118191105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).