1-chloro-2-fluoro-4-methylcyclohexane;pentakis(1,3-difluoro-2,5-dimethylcyclohexane);pentakis(1,4-dimethylcyclohexane);tetrakis(2-fluoro-1,4-dimethylcyclohexane);pentadecahydrate

C119H252ClF15O15 — CID 159093749

IUPAC1-chloro-2-fluoro-4-methylcyclohexane;pentakis(1,3-difluoro-2,5-dimethylcyclohexane);pentakis(1,4-dimethylcyclohexane);tetrakis(2-fluoro-1,4-dimethylcyclohexane);pentadecahydrate
SMILESCC1CC(F)C(C)C(F)C1.CC1CC(F)C(C)C(F)C1.CC1CC(F)C(C)C(F)C1.CC1CC(F)C(C)C(F)C1.CC1CC(F)C(C)C(F)C1.CC1CCC(C)C(F)C1.CC1CCC(C)C(F)C1.CC1CCC(C)C(F)C1.CC1CCC(C)C(F)C1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(Cl)C(F)C1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/5C8H14F2.4C8H15F.5C8H16.C7H12ClF.15H2O/c5*1-5-3-7(9)6(2)8(10)4-5;4*1-6-3-4-7(2)8(9)5-6;5*1-7-3-5-8(2)6-4-7;1-5-2-3-6(8)7(9)4-5;;;;;;;;;;;;;;;/h5*5-8H,3-4H2,1-2H3;4*6-8H,3-5H2,1-2H3;5*7-8H,3-6H2,1-2H3;5-7H,2-4H2,1H3;15*1H2
InChIKeyGVRAREGQMHLHLK-UHFFFAOYSA-N
MW2243.73 g/mol
LogP29.31
Rot. Bonds

About 1-chloro-2-fluoro-4-methylcyclohexane;pentakis(1,3-difluoro-2,5-dimethylcyclohexane);pentakis(1,4-dimethylcyclohexane);tetrakis(2-fluoro-1,4-dimethylcyclohexane);pentadecahydrate

1-chloro-2-fluoro-4-methylcyclohexane;pentakis(1,3-difluoro-2,5-dimethylcyclohexane);pentakis(1,4-dimethylcyclohexane);tetrakis(2-fluoro-1,4-dimethylcyclohexane);pentadecahydrate (PubChem CID 159093749) has the molecular formula C119H252ClF15O15 and a molecular weight of 2243.73 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-methylcyclohexane;pentakis(1,3-difluoro-2,5-dimethylcyclohexane);pentakis(1,4-dimethylcyclohexane);tetrakis(2-fluoro-1,4-dimethylcyclohexane);pentadecahydrate.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-methylcyclohexane;pentakis(1,3-difluoro-2,5-dimethylcyclohexane);pentakis(1,4-dimethylcyclohexane);tetrakis(2-fluoro-1,4-dimethylcyclohexane);pentadecahydrate
PubChem CID159093749
Molecular FormulaC119H252ClF15O15
Molecular Weight2243.73 g/mol
Exact Mass2241.84
IUPAC Name1-chloro-2-fluoro-4-methylcyclohexane;pentakis(1,3-difluoro-2,5-dimethylcyclohexane);pentakis(1,4-dimethylcyclohexane);tetrakis(2-fluoro-1,4-dimethylcyclohexane);pentadecahydrate
SMILESCC1CC(F)C(C)C(F)C1.CC1CC(F)C(C)C(F)C1.CC1CC(F)C(C)C(F)C1.CC1CC(F)C(C)C(F)C1.CC1CC(F)C(C)C(F)C1.CC1CCC(C)C(F)C1.CC1CCC(C)C(F)C1.CC1CCC(C)C(F)C1.CC1CCC(C)C(F)C1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(Cl)C(F)C1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/5C8H14F2.4C8H15F.5C8H16.C7H12ClF.15H2O/c5*1-5-3-7(9)6(2)8(10)4-5;4*1-6-3-4-7(2)8(9)5-6;5*1-7-3-5-8(2)6-4-7;1-5-2-3-6(8)7(9)4-5;;;;;;;;;;;;;;;/h5*5-8H,3-4H2,1-2H3;4*6-8H,3-5H2,1-2H3;5*7-8H,3-6H2,1-2H3;5-7H,2-4H2,1H3;15*1H2
InChIKeyGVRAREGQMHLHLK-UHFFFAOYSA-N
XLogP29.31
TPSA472.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms150
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002243.73
LogP ≤ 529.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-chloro-2-fluoro-4-methylcyclohexane;pentakis(1,3-difluoro-2,5-dimethylcyclohexane);pentakis(1,4-dimethylcyclohexane);tetrakis(2-fluoro-1,4-dimethylcyclohexane);pentadecahydrate with MolForge

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Related Compounds

bis(1,3-difluoro-2,5-dimethylcyclohexane);1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylcyclohexane);pentahydrate
CID 159094413
2,3-difluoro-1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexane);bis(2-fluoro-1,4-dimethylcyclohexane);methane;molecular hydrogen;tetrahydrate
CID 158108017
bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2-fluoro-1,4-dimethylcyclohexane);molecular hydrogen;trihydrate
CID 160605414
(1S,2S,4S)-1-chloro-2,4-dimethylcyclohexane
CID 23268688
cis-(1S,4R)-1-fluoro-2,4-dimethylcyclopentane
CID 169143039
1,3-difluoro-2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane
CID 122534276
2,5-dimethylpiperidine;ethane;2-fluoro-1,4-dimethylcyclohexane
CID 143128192
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
(4R)-1,2-difluoro-4-methylcyclohexane
CID 89362565
cis-(1S,2R)-1-fluoro-2,3-dimethylcyclopentane
CID 126671051
1,2,4,7-tetramethylcyclononane
CID 123661715
1-tert-butyl-2-fluoro-4-methylcyclohexane
CID 21027517

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-methylcyclohexane;pentakis(1,3-difluoro-2,5-dimethylcyclohexane);pentakis(1,4-dimethylcyclohexane);tetrakis(2-fluoro-1,4-dimethylcyclohexane);pentadecahydrate?
The IUPAC name of 1-chloro-2-fluoro-4-methylcyclohexane;pentakis(1,3-difluoro-2,5-dimethylcyclohexane);pentakis(1,4-dimethylcyclohexane);tetrakis(2-fluoro-1,4-dimethylcyclohexane);pentadecahydrate (CID 159093749) is 1-chloro-2-fluoro-4-methylcyclohexane;pentakis(1,3-difluoro-2,5-dimethylcyclohexane);pentakis(1,4-dimethylcyclohexane);tetrakis(2-fluoro-1,4-dimethylcyclohexane);pentadecahydrate.
What is the SMILES notation for 1-chloro-2-fluoro-4-methylcyclohexane;pentakis(1,3-difluoro-2,5-dimethylcyclohexane);pentakis(1,4-dimethylcyclohexane);tetrakis(2-fluoro-1,4-dimethylcyclohexane);pentadecahydrate?
The canonical SMILES for 1-chloro-2-fluoro-4-methylcyclohexane;pentakis(1,3-difluoro-2,5-dimethylcyclohexane);pentakis(1,4-dimethylcyclohexane);tetrakis(2-fluoro-1,4-dimethylcyclohexane);pentadecahydrate is CC1CC(F)C(C)C(F)C1.CC1CC(F)C(C)C(F)C1.CC1CC(F)C(C)C(F)C1.CC1CC(F)C(C)C(F)C1.CC1CC(F)C(C)C(F)C1.CC1CCC(C)C(F)C1.CC1CCC(C)C(F)C1.CC1CCC(C)C(F)C1.CC1CCC(C)C(F)C1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(Cl)C(F)C1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
What is the InChIKey of 1-chloro-2-fluoro-4-methylcyclohexane;pentakis(1,3-difluoro-2,5-dimethylcyclohexane);pentakis(1,4-dimethylcyclohexane);tetrakis(2-fluoro-1,4-dimethylcyclohexane);pentadecahydrate?
The InChIKey is GVRAREGQMHLHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/5C8H14F2.4C8H15F.5C8H16.C7H12ClF.15H2O/c5*1-5-3-7(9)6(2)8(10)4-5;4*1-6-3-4-7(2)8(9)5-6;5*1-7-3-5-8(2)6-4-7;1-5-2-3-6(8)7(9)4-5;;;;;;;;;;;;;;;/h5*5-8H,3-4H2,1-2H3;4*6-8H,3-5H2,1-2H3;5*7-8H,3-6H2,1-2H3;5-7H,2-4H2,1H3;15*1H2.
What are the key properties of 1-chloro-2-fluoro-4-methylcyclohexane;pentakis(1,3-difluoro-2,5-dimethylcyclohexane);pentakis(1,4-dimethylcyclohexane);tetrakis(2-fluoro-1,4-dimethylcyclohexane);pentadecahydrate?
1-chloro-2-fluoro-4-methylcyclohexane;pentakis(1,3-difluoro-2,5-dimethylcyclohexane);pentakis(1,4-dimethylcyclohexane);tetrakis(2-fluoro-1,4-dimethylcyclohexane);pentadecahydrate has a molecular weight of 2243.73 g/mol, XLogP of 29.31, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-methylcyclohexane;pentakis(1,3-difluoro-2,5-dimethylcyclohexane);pentakis(1,4-dimethylcyclohexane);tetrakis(2-fluoro-1,4-dimethylcyclohexane);pentadecahydrate is sourced from PubChem (CID 159093749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).