1-(3,4-dimethylcyclohexyl)-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylcyclohexane;2-fluoro-1-(3-fluoro-4-methylcyclohexyl)-4-(4-methylcyclohexyl)cyclohexane;2-fluoro-4-(3-fluoro-4-methylcyclohexyl)-1-(4-methylcyclohexyl)cyclohexane;dodecahydrate

C81H162F8O12 — CID 158122685

IUPAC1-(3,4-dimethylcyclohexyl)-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylcyclohexane;2-fluoro-1-(3-fluoro-4-methylcyclohexyl)-4-(4-methylcyclohexyl)cyclohexane;2-fluoro-4-(3-fluoro-4-methylcyclohexyl)-1-(4-methylcyclohexyl)cyclohexane;dodecahydrate
SMILESCC1CCC(C2CCC(C3CCC(C)C(C)C3)C(F)C2)C(F)C1.CC1CCC(C2CCC(C3CCC(C)C(F)C3)C(F)C2)CC1.CC1CCC(C2CCC(C3CCC(C)C(F)C3)CC2F)CC1.CC1CCC(C2CCC(C3CCC(C)CC3F)CC2F)CC1.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C21H36F2.3C20H34F2.12H2O/c1-13-4-8-18(20(22)10-13)17-7-9-19(21(23)12-17)16-6-5-14(2)15(3)11-16;1-13-3-6-15(7-4-13)17-10-8-16(12-20(17)22)18-9-5-14(2)11-19(18)21;1-13-3-6-15(7-4-13)16-9-10-18(20(22)11-16)17-8-5-14(2)19(21)12-17;1-13-3-6-15(7-4-13)18-10-9-17(12-20(18)22)16-8-5-14(2)19(21)11-16;;;;;;;;;;;;/h13-21H,4-12H2,1-3H3;3*13-20H,3-12H2,1-2H3;12*1H2
InChIKeyKMGZMYXTKVFCRP-UHFFFAOYSA-N
MW1480.16 g/mol
LogP15.72
Rot. Bonds8

About 1-(3,4-dimethylcyclohexyl)-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylcyclohexane;2-fluoro-1-(3-fluoro-4-methylcyclohexyl)-4-(4-methylcyclohexyl)cyclohexane;2-fluoro-4-(3-fluoro-4-methylcyclohexyl)-1-(4-methylcyclohexyl)cyclohexane;dodecahydrate

1-(3,4-dimethylcyclohexyl)-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylcyclohexane;2-fluoro-1-(3-fluoro-4-methylcyclohexyl)-4-(4-methylcyclohexyl)cyclohexane;2-fluoro-4-(3-fluoro-4-methylcyclohexyl)-1-(4-methylcyclohexyl)cyclohexane;dodecahydrate (PubChem CID 158122685) has the molecular formula C81H162F8O12 and a molecular weight of 1480.16 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylcyclohexane;2-fluoro-1-(3-fluoro-4-methylcyclohexyl)-4-(4-methylcyclohexyl)cyclohexane;2-fluoro-4-(3-fluoro-4-methylcyclohexyl)-1-(4-methylcyclohexyl)cyclohexane;dodecahydrate.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexyl)-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylcyclohexane;2-fluoro-1-(3-fluoro-4-methylcyclohexyl)-4-(4-methylcyclohexyl)cyclohexane;2-fluoro-4-(3-fluoro-4-methylcyclohexyl)-1-(4-methylcyclohexyl)cyclohexane;dodecahydrate
PubChem CID158122685
Molecular FormulaC81H162F8O12
Molecular Weight1480.16 g/mol
Exact Mass1479.19
IUPAC Name1-(3,4-dimethylcyclohexyl)-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylcyclohexane;2-fluoro-1-(3-fluoro-4-methylcyclohexyl)-4-(4-methylcyclohexyl)cyclohexane;2-fluoro-4-(3-fluoro-4-methylcyclohexyl)-1-(4-methylcyclohexyl)cyclohexane;dodecahydrate
SMILESCC1CCC(C2CCC(C3CCC(C)C(C)C3)C(F)C2)C(F)C1.CC1CCC(C2CCC(C3CCC(C)C(F)C3)C(F)C2)CC1.CC1CCC(C2CCC(C3CCC(C)C(F)C3)CC2F)CC1.CC1CCC(C2CCC(C3CCC(C)CC3F)CC2F)CC1.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C21H36F2.3C20H34F2.12H2O/c1-13-4-8-18(20(22)10-13)17-7-9-19(21(23)12-17)16-6-5-14(2)15(3)11-16;1-13-3-6-15(7-4-13)17-10-8-16(12-20(17)22)18-9-5-14(2)11-19(18)21;1-13-3-6-15(7-4-13)16-9-10-18(20(22)11-16)17-8-5-14(2)19(21)12-17;1-13-3-6-15(7-4-13)18-10-9-17(12-20(18)22)16-8-5-14(2)19(21)11-16;;;;;;;;;;;;/h13-21H,4-12H2,1-3H3;3*13-20H,3-12H2,1-2H3;12*1H2
InChIKeyKMGZMYXTKVFCRP-UHFFFAOYSA-N
XLogP15.72
TPSA378.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001480.16
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-(3,4-dimethylcyclohexyl)-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylcyclohexane;2-fluoro-1-(3-fluoro-4-methylcyclohexyl)-4-(4-methylcyclohexyl)cyclohexane;2-fluoro-4-(3-fluoro-4-methylcyclohexyl)-1-(4-methylcyclohexyl)cyclohexane;dodecahydrate with MolForge

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Related Compounds

2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate
CID 158971717
4-(3,4-dimethylcyclohexyl)-1-(3-fluoro-4-methylcyclohexyl)-2-methylcyclohexane
CID 167048717
trans-(2R,4R)-1,2-dimethyl-4-(4-methylcyclohexyl)cyclohexane
CID 59970721
1,3-difluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2-iodocyclohexane
CID 118887189
1-(4-cyclohexyl-3-fluorocyclohexyl)-2,3-difluoro-4-(4-methylcyclohexyl)cyclohexane
CID 143405112
bis(1,3-difluoro-2,5-dimethylcyclohexane);1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylcyclohexane);pentahydrate
CID 159094413
[2,3-difluoro-6-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cycloheptyl]phosphane
CID 142988213
1-(difluoromethyl)-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane
CID 71119881
4-(4-butylcyclohexyl)-2-fluoro-1-(4-methylcyclohexyl)cyclohexane
CID 70911437
2-(2,3-difluoro-4-methylcyclohexyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;trihydrate
CID 158616195
2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane
CID 89094542
3-fluoro-4-(4-methylcyclohexyl)cyclohexan-1-ol
CID 70887654

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexyl)-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylcyclohexane;2-fluoro-1-(3-fluoro-4-methylcyclohexyl)-4-(4-methylcyclohexyl)cyclohexane;2-fluoro-4-(3-fluoro-4-methylcyclohexyl)-1-(4-methylcyclohexyl)cyclohexane;dodecahydrate?
The IUPAC name of 1-(3,4-dimethylcyclohexyl)-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylcyclohexane;2-fluoro-1-(3-fluoro-4-methylcyclohexyl)-4-(4-methylcyclohexyl)cyclohexane;2-fluoro-4-(3-fluoro-4-methylcyclohexyl)-1-(4-methylcyclohexyl)cyclohexane;dodecahydrate (CID 158122685) is 1-(3,4-dimethylcyclohexyl)-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylcyclohexane;2-fluoro-1-(3-fluoro-4-methylcyclohexyl)-4-(4-methylcyclohexyl)cyclohexane;2-fluoro-4-(3-fluoro-4-methylcyclohexyl)-1-(4-methylcyclohexyl)cyclohexane;dodecahydrate.
What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylcyclohexane;2-fluoro-1-(3-fluoro-4-methylcyclohexyl)-4-(4-methylcyclohexyl)cyclohexane;2-fluoro-4-(3-fluoro-4-methylcyclohexyl)-1-(4-methylcyclohexyl)cyclohexane;dodecahydrate?
The canonical SMILES for 1-(3,4-dimethylcyclohexyl)-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylcyclohexane;2-fluoro-1-(3-fluoro-4-methylcyclohexyl)-4-(4-methylcyclohexyl)cyclohexane;2-fluoro-4-(3-fluoro-4-methylcyclohexyl)-1-(4-methylcyclohexyl)cyclohexane;dodecahydrate is CC1CCC(C2CCC(C3CCC(C)C(C)C3)C(F)C2)C(F)C1.CC1CCC(C2CCC(C3CCC(C)C(F)C3)C(F)C2)CC1.CC1CCC(C2CCC(C3CCC(C)C(F)C3)CC2F)CC1.CC1CCC(C2CCC(C3CCC(C)CC3F)CC2F)CC1.O.O.O.O.O.O.O.O.O.O.O.O.
What is the InChIKey of 1-(3,4-dimethylcyclohexyl)-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylcyclohexane;2-fluoro-1-(3-fluoro-4-methylcyclohexyl)-4-(4-methylcyclohexyl)cyclohexane;2-fluoro-4-(3-fluoro-4-methylcyclohexyl)-1-(4-methylcyclohexyl)cyclohexane;dodecahydrate?
The InChIKey is KMGZMYXTKVFCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F2.3C20H34F2.12H2O/c1-13-4-8-18(20(22)10-13)17-7-9-19(21(23)12-17)16-6-5-14(2)15(3)11-16;1-13-3-6-15(7-4-13)17-10-8-16(12-20(17)22)18-9-5-14(2)11-19(18)21;1-13-3-6-15(7-4-13)16-9-10-18(20(22)11-16)17-8-5-14(2)19(21)12-17;1-13-3-6-15(7-4-13)18-10-9-17(12-20(18)22)16-8-5-14(2)19(21)11-16;;;;;;;;;;;;/h13-21H,4-12H2,1-3H3;3*13-20H,3-12H2,1-2H3;12*1H2.
What are the key properties of 1-(3,4-dimethylcyclohexyl)-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylcyclohexane;2-fluoro-1-(3-fluoro-4-methylcyclohexyl)-4-(4-methylcyclohexyl)cyclohexane;2-fluoro-4-(3-fluoro-4-methylcyclohexyl)-1-(4-methylcyclohexyl)cyclohexane;dodecahydrate?
1-(3,4-dimethylcyclohexyl)-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylcyclohexane;2-fluoro-1-(3-fluoro-4-methylcyclohexyl)-4-(4-methylcyclohexyl)cyclohexane;2-fluoro-4-(3-fluoro-4-methylcyclohexyl)-1-(4-methylcyclohexyl)cyclohexane;dodecahydrate has a molecular weight of 1480.16 g/mol, XLogP of 15.72, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylcyclohexyl)-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylcyclohexane;2-fluoro-1-(3-fluoro-4-methylcyclohexyl)-4-(4-methylcyclohexyl)cyclohexane;2-fluoro-4-(3-fluoro-4-methylcyclohexyl)-1-(4-methylcyclohexyl)cyclohexane;dodecahydrate is sourced from PubChem (CID 158122685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).