5-methyl-2-[4-[[4-(3,4,5-trifluorophenyl)phenyl]methyl]cyclohexyl]oxane;molecular hydrogen

C25H31F3O — CID 159770730

IUPAC5-methyl-2-[4-[[4-(3,4,5-trifluorophenyl)phenyl]methyl]cyclohexyl]oxane;molecular hydrogen
SMILESCC1CCC(C2CCC(Cc3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)OC1.[H][H]
InChIInChI=1S/C25H29F3O.H2/c1-16-2-11-24(29-15-16)20-9-5-18(6-10-20)12-17-3-7-19(8-4-17)21-13-22(26)25(28)23(27)14-21;/h3-4,7-8,13-14,16,18,20,24H,2,5-6,9-12,15H2,1H3;1H
InChIKeyNGBQKRWJTZCHHP-UHFFFAOYSA-N
MW404.52 g/mol
LogP7.18
Rot. Bonds4

About 5-methyl-2-[4-[[4-(3,4,5-trifluorophenyl)phenyl]methyl]cyclohexyl]oxane;molecular hydrogen

5-methyl-2-[4-[[4-(3,4,5-trifluorophenyl)phenyl]methyl]cyclohexyl]oxane;molecular hydrogen (PubChem CID 159770730) has the molecular formula C25H31F3O and a molecular weight of 404.52 g/mol. Its IUPAC name is 5-methyl-2-[4-[[4-(3,4,5-trifluorophenyl)phenyl]methyl]cyclohexyl]oxane;molecular hydrogen.

Molecular Properties

Compound Name5-methyl-2-[4-[[4-(3,4,5-trifluorophenyl)phenyl]methyl]cyclohexyl]oxane;molecular hydrogen
PubChem CID159770730
Molecular FormulaC25H31F3O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name5-methyl-2-[4-[[4-(3,4,5-trifluorophenyl)phenyl]methyl]cyclohexyl]oxane;molecular hydrogen
SMILESCC1CCC(C2CCC(Cc3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)OC1.[H][H]
InChIInChI=1S/C25H29F3O.H2/c1-16-2-11-24(29-15-16)20-9-5-18(6-10-20)12-17-3-7-19(8-4-17)21-13-22(26)25(28)23(27)14-21;/h3-4,7-8,13-14,16,18,20,24H,2,5-6,9-12,15H2,1H3;1H
InChIKeyNGBQKRWJTZCHHP-UHFFFAOYSA-N
XLogP7.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.52
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5-methyl-2-[4-[[4-(3,4,5-trifluorophenyl)phenyl]methyl]cyclohexyl]oxane;molecular hydrogen with MolForge

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Related Compounds

5-methyl-2-[4-[(4-methylphenyl)methyl]cyclohexyl]-1,3-dioxane
CID 54361723
2-[4-[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl]cyclohexyl]-5-propyloxane
CID 90179616
5-methyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane
CID 145172621
2-(4-methylcyclohexyl)-5-[2-(4-methylphenyl)ethyl]oxane
CID 143210127
1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 157263040
2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-methyloxane;trihydrofluoride
CID 142297572
2-[4-(3-fluorophenyl)cyclohexyl]-5-methyloxane
CID 142899993
1,4-bis[(4-methylcyclohexyl)methyl]benzene;ethane
CID 91321679
fluoromethane;1-(4-methylcyclohexyl)-4-[4-[(4-methylcyclohexyl)methyl]phenyl]benzene
CID 90971028
2-[4-[3,5-difluoro-4-[(3-fluoro-4-methylphenyl)methyl]phenyl]phenyl]-5-methyloxane
CID 90888338
pentakis(5-[4-(cyclopentylmethyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene);methane
CID 159148391
2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane
CID 145223015

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-[[4-(3,4,5-trifluorophenyl)phenyl]methyl]cyclohexyl]oxane;molecular hydrogen?
The IUPAC name of 5-methyl-2-[4-[[4-(3,4,5-trifluorophenyl)phenyl]methyl]cyclohexyl]oxane;molecular hydrogen (CID 159770730) is 5-methyl-2-[4-[[4-(3,4,5-trifluorophenyl)phenyl]methyl]cyclohexyl]oxane;molecular hydrogen.
What is the SMILES notation for 5-methyl-2-[4-[[4-(3,4,5-trifluorophenyl)phenyl]methyl]cyclohexyl]oxane;molecular hydrogen?
The canonical SMILES for 5-methyl-2-[4-[[4-(3,4,5-trifluorophenyl)phenyl]methyl]cyclohexyl]oxane;molecular hydrogen is CC1CCC(C2CCC(Cc3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)OC1.[H][H].
What is the InChIKey of 5-methyl-2-[4-[[4-(3,4,5-trifluorophenyl)phenyl]methyl]cyclohexyl]oxane;molecular hydrogen?
The InChIKey is NGBQKRWJTZCHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3O.H2/c1-16-2-11-24(29-15-16)20-9-5-18(6-10-20)12-17-3-7-19(8-4-17)21-13-22(26)25(28)23(27)14-21;/h3-4,7-8,13-14,16,18,20,24H,2,5-6,9-12,15H2,1H3;1H.
What are the key properties of 5-methyl-2-[4-[[4-(3,4,5-trifluorophenyl)phenyl]methyl]cyclohexyl]oxane;molecular hydrogen?
5-methyl-2-[4-[[4-(3,4,5-trifluorophenyl)phenyl]methyl]cyclohexyl]oxane;molecular hydrogen has a molecular weight of 404.52 g/mol, XLogP of 7.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-[[4-(3,4,5-trifluorophenyl)phenyl]methyl]cyclohexyl]oxane;molecular hydrogen is sourced from PubChem (CID 159770730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).