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

C21H34F4O — CID 158144019

IUPAC4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen
SMILESC.CC1CCC(C2CCC(C(F)(F)Oc3ccc(F)c(F)c3)CC2)CC1.[H][H].[H][H]
InChIInChI=1S/C20H26F4O.CH4.2H2/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)20(23,24)25-17-10-11-18(21)19(22)12-17;;;/h10-16H,2-9H2,1H3;1H4;2*1H
InChIKeyFUHCYUOZRUZRBY-UHFFFAOYSA-N
MW378.49 g/mol
LogP7.70
Rot. Bonds4

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

4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen (PubChem CID 158144019) has the molecular formula C21H34F4O and a molecular weight of 378.49 g/mol. Its IUPAC name is 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen.

Molecular Properties

Compound Name4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen
PubChem CID158144019
Molecular FormulaC21H34F4O
Molecular Weight378.49 g/mol
Exact Mass378.25
IUPAC Name4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen
SMILESC.CC1CCC(C2CCC(C(F)(F)Oc3ccc(F)c(F)c3)CC2)CC1.[H][H].[H][H]
InChIInChI=1S/C20H26F4O.CH4.2H2/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)20(23,24)25-17-10-11-18(21)19(22)12-17;;;/h10-16H,2-9H2,1H3;1H4;2*1H
InChIKeyFUHCYUOZRUZRBY-UHFFFAOYSA-N
XLogP7.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.49
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3,4-difluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate;molecular hydrogen
CID 159912383
4-[difluoro-(4-methylcyclohexyl)methoxy]-1-(3,4-difluorophenyl)-2-fluorobenzene
CID 59641363
5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene
CID 20793286
5-[difluoro-(4-methylcyclohexyl)methoxy]-1,3-difluoro-2-iodobenzene
CID 121367346
molecular hydrogen;(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
CID 159172924
1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-(fluoromethoxy)benzene
CID 20596725
2-(difluoromethoxy)-5-[difluoro-(4-methylcyclohexyl)methoxy]-1,3-difluorobenzene
CID 20591349
5-[difluoro-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 122502050
[4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
CID 21363259
1-[difluoro-(4-methylcyclohexyl)methoxy]-4-methylbenzene
CID 20705614
1-[difluoro-(4-methylcyclohexyl)methoxy]-4-[4-[(3,4-difluorophenoxy)-difluoromethyl]phenyl]-2,3-difluorobenzene
CID 135223725
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 135223773

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen?
The IUPAC name of 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen (CID 158144019) is 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen.
What is the SMILES notation for 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen?
The canonical SMILES for 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen is C.CC1CCC(C2CCC(C(F)(F)Oc3ccc(F)c(F)c3)CC2)CC1.[H][H].[H][H].
What is the InChIKey of 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen?
The InChIKey is FUHCYUOZRUZRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F4O.CH4.2H2/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)20(23,24)25-17-10-11-18(21)19(22)12-17;;;/h10-16H,2-9H2,1H3;1H4;2*1H.
What are the key properties of 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen?
4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen has a molecular weight of 378.49 g/mol, XLogP of 7.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen is sourced from PubChem (CID 158144019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).