5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-oxathiane

C18H23F3O2S — CID 122500534

IUPAC5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-oxathiane
SMILESCOCC1COC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)SC1
InChIInChI=1S/C18H23F3O2S/c1-22-8-11-9-23-18(24-10-11)13-4-2-12(3-5-13)14-6-15(19)17(21)16(20)7-14/h6-7,11-13,18H,2-5,8-10H2,1H3
InChIKeyHLNNRBWWOMOOJV-UHFFFAOYSA-N
MW360.44 g/mol
LogP4.73
Rot. Bonds4

About 5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-oxathiane

5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-oxathiane (PubChem CID 122500534) has the molecular formula C18H23F3O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is 5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-oxathiane.

Molecular Properties

Compound Name5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-oxathiane
PubChem CID122500534
Molecular FormulaC18H23F3O2S
Molecular Weight360.44 g/mol
Exact Mass360.14
IUPAC Name5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-oxathiane
SMILESCOCC1COC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)SC1
InChIInChI=1S/C18H23F3O2S/c1-22-8-11-9-23-18(24-10-11)13-4-2-12(3-5-13)14-6-15(19)17(21)16(20)7-14/h6-7,11-13,18H,2-5,8-10H2,1H3
InChIKeyHLNNRBWWOMOOJV-UHFFFAOYSA-N
XLogP4.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[Chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-dithiane
CID 20653915
5-Methyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane
CID 20793296
5-Propyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane
CID 21022470
1,3-Difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 53785293
(4aR,8aS)-8a-(2,4-difluorophenyl)-3,4,4a,5,6,8-hexahydro-1H-thiopyrano[3,4-c]pyran
CID 71283137
5-Methyl-2-[4-[1-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]oxane
CID 90909079
5-Ethyl-5-fluoro-2-[4-(4-prop-2-enylsulfanylphenyl)cyclohexyl]-1,3-dioxane
CID 118594127
5-(Methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dithiane
CID 122500540
5-But-3-enoxy-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]thiane
CID 122500557
2-[4-[4-(2,2-Difluoroethenyl)-3,5-difluorophenyl]cyclohexyl]-5-(2-propoxyethyl)-1,3-dithiane
CID 122500566
5-(Ethoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane
CID 122500662
4-[4-[5-(Ethoxymethyl)thian-2-yl]cyclohexen-1-yl]-2,6-difluorobenzonitrile
CID 122500672

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-oxathiane?
The IUPAC name of 5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-oxathiane (CID 122500534) is 5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-oxathiane.
What is the SMILES notation for 5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-oxathiane?
The canonical SMILES for 5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-oxathiane is COCC1COC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)SC1.
What is the InChIKey of 5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-oxathiane?
The InChIKey is HLNNRBWWOMOOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O2S/c1-22-8-11-9-23-18(24-10-11)13-4-2-12(3-5-13)14-6-15(19)17(21)16(20)7-14/h6-7,11-13,18H,2-5,8-10H2,1H3.
What are the key properties of 5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-oxathiane?
5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-oxathiane has a molecular weight of 360.44 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-oxathiane is sourced from PubChem (CID 122500534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).