1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylcyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methylcyclohexane;tetrahydrate

C42H82F8O6 — CID 162089536

IUPAC1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylcyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methylcyclohexane;tetrahydrate
SMILESCC1CCC(C2CCC(C(F)(F)OC3CCC(C)C(F)C3F)CC2)CC1.CC1CCC(C2CCC(OCF)CC2)CC1.CC1CCC(F)C(F)C1F.O.O.O.O.[H][H].[H][H]
InChIInChI=1S/C21H34F4O.C14H25FO.C7H11F3.4H2O.2H2/c1-13-3-6-15(7-4-13)16-8-10-17(11-9-16)21(24,25)26-18-12-5-14(2)19(22)20(18)23;1-11-2-4-12(5-3-11)13-6-8-14(9-7-13)16-10-15;1-4-2-3-5(8)7(10)6(4)9;;;;;;/h13-20H,3-12H2,1-2H3;11-14H,2-10H2,1H3;4-7H,2-3H2,1H3;4*1H2;2*1H
InChIKeyAYXYAXSAVJSMSJ-UHFFFAOYSA-N
MW835.10 g/mol
LogP10.64
Rot. Bonds7

About 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylcyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methylcyclohexane;tetrahydrate

1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylcyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methylcyclohexane;tetrahydrate (PubChem CID 162089536) has the molecular formula C42H82F8O6 and a molecular weight of 835.10 g/mol. Its IUPAC name is 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylcyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methylcyclohexane;tetrahydrate.

Molecular Properties

Compound Name1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylcyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methylcyclohexane;tetrahydrate
PubChem CID162089536
Molecular FormulaC42H82F8O6
Molecular Weight835.10 g/mol
Exact Mass834.60
IUPAC Name1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylcyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methylcyclohexane;tetrahydrate
SMILESCC1CCC(C2CCC(C(F)(F)OC3CCC(C)C(F)C3F)CC2)CC1.CC1CCC(C2CCC(OCF)CC2)CC1.CC1CCC(F)C(F)C1F.O.O.O.O.[H][H].[H][H]
InChIInChI=1S/C21H34F4O.C14H25FO.C7H11F3.4H2O.2H2/c1-13-3-6-15(7-4-13)16-8-10-17(11-9-16)21(24,25)26-18-12-5-14(2)19(22)20(18)23;1-11-2-4-12(5-3-11)13-6-8-14(9-7-13)16-10-15;1-4-2-3-5(8)7(10)6(4)9;;;;;;/h13-20H,3-12H2,1-2H3;11-14H,2-10H2,1H3;4-7H,2-3H2,1H3;4*1H2;2*1H
InChIKeyAYXYAXSAVJSMSJ-UHFFFAOYSA-N
XLogP10.64
TPSA144.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.10
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylcyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methylcyclohexane;tetrahydrate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylcyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methylcyclohexane;tetrahydrate?
The IUPAC name of 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylcyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methylcyclohexane;tetrahydrate (CID 162089536) is 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylcyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methylcyclohexane;tetrahydrate.
What is the SMILES notation for 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylcyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methylcyclohexane;tetrahydrate?
The canonical SMILES for 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylcyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methylcyclohexane;tetrahydrate is CC1CCC(C2CCC(C(F)(F)OC3CCC(C)C(F)C3F)CC2)CC1.CC1CCC(C2CCC(OCF)CC2)CC1.CC1CCC(F)C(F)C1F.O.O.O.O.[H][H].[H][H].
What is the InChIKey of 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylcyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methylcyclohexane;tetrahydrate?
The InChIKey is AYXYAXSAVJSMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F4O.C14H25FO.C7H11F3.4H2O.2H2/c1-13-3-6-15(7-4-13)16-8-10-17(11-9-16)21(24,25)26-18-12-5-14(2)19(22)20(18)23;1-11-2-4-12(5-3-11)13-6-8-14(9-7-13)16-10-15;1-4-2-3-5(8)7(10)6(4)9;;;;;;/h13-20H,3-12H2,1-2H3;11-14H,2-10H2,1H3;4-7H,2-3H2,1H3;4*1H2;2*1H.
What are the key properties of 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylcyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methylcyclohexane;tetrahydrate?
1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylcyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methylcyclohexane;tetrahydrate has a molecular weight of 835.10 g/mol, XLogP of 10.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylcyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methylcyclohexane;tetrahydrate is sourced from PubChem (CID 162089536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).