2,3-difluoro-1-(methoxymethyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;molecular hydrogen;hydrate

C21H42F2O2 — CID 160630512

IUPAC2,3-difluoro-1-(methoxymethyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;molecular hydrogen;hydrate
SMILESCOCC1CCC(C2CCC(C3CCC(C)CC3)CC2)C(F)C1F.O.[H][H].[H][H]
InChIInChI=1S/C21H36F2O.H2O.2H2/c1-14-3-5-15(6-4-14)16-7-9-17(10-8-16)19-12-11-18(13-24-2)20(22)21(19)23;;;/h14-21H,3-13H2,1-2H3;1H2;2*1H
InChIKeyBCVCLMQAUDQJPH-UHFFFAOYSA-N
MW364.56 g/mol
LogP5.64
Rot. Bonds4

About 2,3-difluoro-1-(methoxymethyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;molecular hydrogen;hydrate

2,3-difluoro-1-(methoxymethyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;molecular hydrogen;hydrate (PubChem CID 160630512) has the molecular formula C21H42F2O2 and a molecular weight of 364.56 g/mol. Its IUPAC name is 2,3-difluoro-1-(methoxymethyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;molecular hydrogen;hydrate.

Molecular Properties

Compound Name2,3-difluoro-1-(methoxymethyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;molecular hydrogen;hydrate
PubChem CID160630512
Molecular FormulaC21H42F2O2
Molecular Weight364.56 g/mol
Exact Mass364.32
IUPAC Name2,3-difluoro-1-(methoxymethyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;molecular hydrogen;hydrate
SMILESCOCC1CCC(C2CCC(C3CCC(C)CC3)CC2)C(F)C1F.O.[H][H].[H][H]
InChIInChI=1S/C21H36F2O.H2O.2H2/c1-14-3-5-15(6-4-14)16-7-9-17(10-8-16)19-12-11-18(13-24-2)20(22)21(19)23;;;/h14-21H,3-13H2,1-2H3;1H2;2*1H
InChIKeyBCVCLMQAUDQJPH-UHFFFAOYSA-N
XLogP5.64
TPSA40.73 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.56
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enylcyclohexane;molecular hydrogen;hydrate
CID 159079848
bis(1-(2,3-difluoro-4-methylcyclohexyl)-2,3-difluoro-4-(4-methylcyclohexyl)cyclohexane);tetrakis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;decahydrate
CID 162010835
2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;hydrate
CID 160840388
3-[2,3-difluoro-4-(4-methylcyclohexyl)cyclohexyl]propan-1-ol
CID 134271036
2,3-difluoro-1-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane
CID 142486171
2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate
CID 158971717
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane;hydrate
CID 169431622
2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexan-1-ol;ethane;prop-1-ene
CID 144922818
2,3-difluoro-1-(4-methylcyclohexyl)-4-prop-1-en-2-yloxycyclohexane
CID 20645957
2,3-difluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;molecular hydrogen;hydrate
CID 161225778
1-(4-cyclohexyl-3-fluorocyclohexyl)-2,3-difluoro-4-(4-methylcyclohexyl)cyclohexane
CID 143405112
1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methoxycyclohexane;pentahydrate
CID 161363059

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(methoxymethyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;molecular hydrogen;hydrate?
The IUPAC name of 2,3-difluoro-1-(methoxymethyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;molecular hydrogen;hydrate (CID 160630512) is 2,3-difluoro-1-(methoxymethyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;molecular hydrogen;hydrate.
What is the SMILES notation for 2,3-difluoro-1-(methoxymethyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;molecular hydrogen;hydrate?
The canonical SMILES for 2,3-difluoro-1-(methoxymethyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;molecular hydrogen;hydrate is COCC1CCC(C2CCC(C3CCC(C)CC3)CC2)C(F)C1F.O.[H][H].[H][H].
What is the InChIKey of 2,3-difluoro-1-(methoxymethyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;molecular hydrogen;hydrate?
The InChIKey is BCVCLMQAUDQJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F2O.H2O.2H2/c1-14-3-5-15(6-4-14)16-7-9-17(10-8-16)19-12-11-18(13-24-2)20(22)21(19)23;;;/h14-21H,3-13H2,1-2H3;1H2;2*1H.
What are the key properties of 2,3-difluoro-1-(methoxymethyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;molecular hydrogen;hydrate?
2,3-difluoro-1-(methoxymethyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;molecular hydrogen;hydrate has a molecular weight of 364.56 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(methoxymethyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;molecular hydrogen;hydrate is sourced from PubChem (CID 160630512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).