2-[[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane

C21H29F9O — CID 143114577

IUPAC2-[[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane
SMILESCC1CCC(C2CC(F)C(C(F)(F)OC3CC(F)C(C(F)(F)F)C(F)C3)C(F)C2)CC1
InChIInChI=1S/C21H29F9O/c1-10-2-4-11(5-3-10)12-6-14(22)19(15(23)7-12)21(29,30)31-13-8-16(24)18(17(25)9-13)20(26,27)28/h10-19H,2-9H2,1H3
InChIKeyZFHXQRRBNHICNL-UHFFFAOYSA-N
MW468.44 g/mol
LogP7.14
Rot. Bonds4

About 2-[[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane

2-[[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane (PubChem CID 143114577) has the molecular formula C21H29F9O and a molecular weight of 468.44 g/mol. Its IUPAC name is 2-[[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name2-[[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane
PubChem CID143114577
Molecular FormulaC21H29F9O
Molecular Weight468.44 g/mol
Exact Mass468.21
IUPAC Name2-[[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane
SMILESCC1CCC(C2CC(F)C(C(F)(F)OC3CC(F)C(C(F)(F)F)C(F)C3)C(F)C2)CC1
InChIInChI=1S/C21H29F9O/c1-10-2-4-11(5-3-10)12-6-14(22)19(15(23)7-12)21(29,30)31-13-8-16(24)18(17(25)9-13)20(26,27)28/h10-19H,2-9H2,1H3
InChIKeyZFHXQRRBNHICNL-UHFFFAOYSA-N
XLogP7.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.44
LogP ≤ 57.14
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-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(4R)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 118191105
5-(4-cyclohexylcyclohexyl)-2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluorocyclohexane
CID 89323921
2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane;molecular hydrogen;dihydrate
CID 159305934
2-[(3,5-difluoro-4-methylcyclohexyl)oxy-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane
CID 159212553
1,3-difluoro-2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane
CID 122534276
2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]cyclohexyl]-5-methylthiophene;trihydrate
CID 157186887
5-(4-cyclohexyl-2-fluorocyclohexyl)-2-[[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]oxy-difluoromethyl]-1,3-difluorocyclohexane
CID 89323801
5-[difluoro-(4-methylcyclohexyl)methoxy]-1,2,3-trifluorocyclohexane;methane;dihydrate
CID 161347958
4-[(4-cyclohexyl-2,6-difluorocyclohexyl)-difluoromethoxy]cyclohexane-1-carbonitrile
CID 71161722
2-[4-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-5-methyloxane
CID 143005933
2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-6-methyloxepane
CID 143114481

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane?
The IUPAC name of 2-[[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane (CID 143114577) is 2-[[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane.
What is the SMILES notation for 2-[[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane?
The canonical SMILES for 2-[[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane is CC1CCC(C2CC(F)C(C(F)(F)OC3CC(F)C(C(F)(F)F)C(F)C3)C(F)C2)CC1.
What is the InChIKey of 2-[[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane?
The InChIKey is ZFHXQRRBNHICNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F9O/c1-10-2-4-11(5-3-10)12-6-14(22)19(15(23)7-12)21(29,30)31-13-8-16(24)18(17(25)9-13)20(26,27)28/h10-19H,2-9H2,1H3.
What are the key properties of 2-[[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane?
2-[[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane has a molecular weight of 468.44 g/mol, XLogP of 7.14, 4 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)cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane is sourced from PubChem (CID 143114577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).