1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;methane;molecular hydrogen;dihydrate

C20H42F2O2 — CID 159408600

IUPAC1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;methane;molecular hydrogen;dihydrate
SMILESC.CC1CCC(C2CCC(C3CCC(F)C(F)C3)CC2)CC1.O.O.[H][H]
InChIInChI=1S/C19H32F2.CH4.2H2O.H2/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-11-18(20)19(21)12-17;;;;/h13-19H,2-12H2,1H3;1H4;2*1H2;1H
InChIKeyIIQLAVNYSHDTHJ-UHFFFAOYSA-N
MW352.55 g/mol
LogP5.33
Rot. Bonds2

About 1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;methane;molecular hydrogen;dihydrate

1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;methane;molecular hydrogen;dihydrate (PubChem CID 159408600) has the molecular formula C20H42F2O2 and a molecular weight of 352.55 g/mol. Its IUPAC name is 1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;methane;molecular hydrogen;dihydrate.

Molecular Properties

Compound Name1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;methane;molecular hydrogen;dihydrate
PubChem CID159408600
Molecular FormulaC20H42F2O2
Molecular Weight352.55 g/mol
Exact Mass352.32
IUPAC Name1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;methane;molecular hydrogen;dihydrate
SMILESC.CC1CCC(C2CCC(C3CCC(F)C(F)C3)CC2)CC1.O.O.[H][H]
InChIInChI=1S/C19H32F2.CH4.2H2O.H2/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-11-18(20)19(21)12-17;;;;/h13-19H,2-12H2,1H3;1H4;2*1H2;1H
InChIKeyIIQLAVNYSHDTHJ-UHFFFAOYSA-N
XLogP5.33
TPSA63.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.55
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-(3,4-difluorocyclohexyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 142971586
2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate
CID 158971717
2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)cyclohexane;methane;molecular hydrogen;hydrate
CID 158904100
1,3-difluoro-2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane
CID 122534276
(4R)-1,2-difluoro-4-methylcyclohexane
CID 89362565
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane;hydrate
CID 169431622
[2,3-difluoro-6-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cycloheptyl]phosphane
CID 142988213
molecular hydrogen;1,2,3-trifluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;hydrate
CID 159495416
[2,3-difluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]phosphane
CID 143002994
tetrakis(1,4-dimethylcyclohexane);methane;molecular hydrogen
CID 160864488
bis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;1,2,3-trimethyl-5-(4-methylcyclohexyl)cyclohexane;hydrate
CID 160608283
1,3-difluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2-iodocyclohexane
CID 118887189

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;methane;molecular hydrogen;dihydrate?
The IUPAC name of 1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;methane;molecular hydrogen;dihydrate (CID 159408600) is 1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;methane;molecular hydrogen;dihydrate.
What is the SMILES notation for 1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;methane;molecular hydrogen;dihydrate?
The canonical SMILES for 1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;methane;molecular hydrogen;dihydrate is C.CC1CCC(C2CCC(C3CCC(F)C(F)C3)CC2)CC1.O.O.[H][H].
What is the InChIKey of 1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;methane;molecular hydrogen;dihydrate?
The InChIKey is IIQLAVNYSHDTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F2.CH4.2H2O.H2/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-11-18(20)19(21)12-17;;;;/h13-19H,2-12H2,1H3;1H4;2*1H2;1H.
What are the key properties of 1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;methane;molecular hydrogen;dihydrate?
1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;methane;molecular hydrogen;dihydrate has a molecular weight of 352.55 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;methane;molecular hydrogen;dihydrate is sourced from PubChem (CID 159408600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).