2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)cyclohexane;methane;molecular hydrogen;hydrate

C21H42F4O2 — CID 158904100

IUPAC2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)cyclohexane;methane;molecular hydrogen;hydrate
SMILESC.CC1CCC(C2CCC(C3CCC(OC(F)(F)F)C(F)C3)CC2)CC1.O.[H][H].[H][H]
InChIInChI=1S/C20H32F4O.CH4.H2O.2H2/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-11-19(18(21)12-17)25-20(22,23)24;;;;/h13-19H,2-12H2,1H3;1H4;1H2;2*1H
InChIKeyHDVKTWOODXMEDA-UHFFFAOYSA-N
MW402.56 g/mol
LogP6.97
Rot. Bonds3

About 2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)cyclohexane;methane;molecular hydrogen;hydrate

2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)cyclohexane;methane;molecular hydrogen;hydrate (PubChem CID 158904100) has the molecular formula C21H42F4O2 and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)cyclohexane;methane;molecular hydrogen;hydrate.

Molecular Properties

Compound Name2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)cyclohexane;methane;molecular hydrogen;hydrate
PubChem CID158904100
Molecular FormulaC21H42F4O2
Molecular Weight402.56 g/mol
Exact Mass402.31
IUPAC Name2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)cyclohexane;methane;molecular hydrogen;hydrate
SMILESC.CC1CCC(C2CCC(C3CCC(OC(F)(F)F)C(F)C3)CC2)CC1.O.[H][H].[H][H]
InChIInChI=1S/C20H32F4O.CH4.H2O.2H2/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-11-19(18(21)12-17)25-20(22,23)24;;;;/h13-19H,2-12H2,1H3;1H4;1H2;2*1H
InChIKeyHDVKTWOODXMEDA-UHFFFAOYSA-N
XLogP6.97
TPSA40.73 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)cyclohexane;methane;molecular hydrogen;hydrate with MolForge

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Related Compounds

1-Ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 118971049
(1alpha,1'beta)-4beta-Pentyl-4'alpha-(trifluoromethoxy)-1,1'-bicyclohexane
CID 15002009
1-Methyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane
CID 15002010
1-Propyl-4-[4-(1,2,2,2-tetrafluoroethoxy)cyclohexyl]cyclohexane
CID 15218814
1-Nonoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026510
1-Propoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026514
1-Methoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026517
1-Ethoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026535
1-Octoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane
CID 19026562
1-Pentoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane
CID 19026563
1-Heptoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026566
1-Methoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane
CID 19026572

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)cyclohexane;methane;molecular hydrogen;hydrate?
The IUPAC name of 2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)cyclohexane;methane;molecular hydrogen;hydrate (CID 158904100) is 2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)cyclohexane;methane;molecular hydrogen;hydrate.
What is the SMILES notation for 2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)cyclohexane;methane;molecular hydrogen;hydrate?
The canonical SMILES for 2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)cyclohexane;methane;molecular hydrogen;hydrate is C.CC1CCC(C2CCC(C3CCC(OC(F)(F)F)C(F)C3)CC2)CC1.O.[H][H].[H][H].
What is the InChIKey of 2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)cyclohexane;methane;molecular hydrogen;hydrate?
The InChIKey is HDVKTWOODXMEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F4O.CH4.H2O.2H2/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-11-19(18(21)12-17)25-20(22,23)24;;;;/h13-19H,2-12H2,1H3;1H4;1H2;2*1H.
What are the key properties of 2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)cyclohexane;methane;molecular hydrogen;hydrate?
2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)cyclohexane;methane;molecular hydrogen;hydrate has a molecular weight of 402.56 g/mol, XLogP of 6.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)cyclohexane;methane;molecular hydrogen;hydrate is sourced from PubChem (CID 158904100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).