2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate

C21H45FO3 — CID 158971717

IUPAC2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate
SMILESC.CC1CCC(C2CCC(C3CCC(C)CC3)C(F)C2)CC1.O.O.O
InChIInChI=1S/C20H35F.CH4.3H2O/c1-14-3-7-16(8-4-14)18-11-12-19(20(21)13-18)17-9-5-15(2)6-10-17;;;;/h14-20H,3-13H2,1-2H3;1H4;3*1H2
InChIKeyHTMWKPKZCJHZRH-UHFFFAOYSA-N
MW364.59 g/mol
LogP4.56
Rot. Bonds2

About 2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate

2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate (PubChem CID 158971717) has the molecular formula C21H45FO3 and a molecular weight of 364.59 g/mol. Its IUPAC name is 2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate.

Molecular Properties

Compound Name2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate
PubChem CID158971717
Molecular FormulaC21H45FO3
Molecular Weight364.59 g/mol
Exact Mass364.34
IUPAC Name2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate
SMILESC.CC1CCC(C2CCC(C3CCC(C)CC3)C(F)C2)CC1.O.O.O
InChIInChI=1S/C20H35F.CH4.3H2O/c1-14-3-7-16(8-4-14)18-11-12-19(20(21)13-18)17-9-5-15(2)6-10-17;;;;/h14-20H,3-13H2,1-2H3;1H4;3*1H2
InChIKeyHTMWKPKZCJHZRH-UHFFFAOYSA-N
XLogP4.56
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.59
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3-difluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2-iodocyclohexane
CID 118887189
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
[2,3-difluoro-6-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cycloheptyl]phosphane
CID 142988213
4-(4-butylcyclohexyl)-2-fluoro-1-(4-methylcyclohexyl)cyclohexane
CID 70911437
1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;methane;molecular hydrogen;dihydrate
CID 159408600
3-fluoro-4-(4-methylcyclohexyl)cyclohexan-1-ol
CID 70887654
1-(4-cyclohexyl-3-fluorocyclohexyl)-2,3-difluoro-4-(4-methylcyclohexyl)cyclohexane
CID 143405112
2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane
CID 89094542
1,3-difluoro-2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane
CID 122534276
1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-2-(2,2,3,3,3-pentafluoropropoxy)cyclohexane
CID 54450594
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane;hydrate
CID 169431622
2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(4R)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 118191105

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate?
The IUPAC name of 2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate (CID 158971717) is 2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate.
What is the SMILES notation for 2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate?
The canonical SMILES for 2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate is C.CC1CCC(C2CCC(C3CCC(C)CC3)C(F)C2)CC1.O.O.O.
What is the InChIKey of 2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate?
The InChIKey is HTMWKPKZCJHZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35F.CH4.3H2O/c1-14-3-7-16(8-4-14)18-11-12-19(20(21)13-18)17-9-5-15(2)6-10-17;;;;/h14-20H,3-13H2,1-2H3;1H4;3*1H2.
What are the key properties of 2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate?
2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate has a molecular weight of 364.59 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate is sourced from PubChem (CID 158971717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).