5-methyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane

C18H23F3O — CID 20793296

IUPAC5-methyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane
SMILESCC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C18H23F3O/c1-11-2-7-17(22-10-11)13-5-3-12(4-6-13)14-8-15(19)18(21)16(20)9-14/h8-9,11-13,17H,2-7,10H2,1H3
InChIKeyFXNPBYVSZMCASS-UHFFFAOYSA-N
MW312.38 g/mol
LogP5.19
Rot. Bonds2

About 5-methyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane

5-methyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane (PubChem CID 20793296) has the molecular formula C18H23F3O and a molecular weight of 312.38 g/mol. Its IUPAC name is 5-methyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane.

Molecular Properties

Compound Name5-methyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane
PubChem CID20793296
Molecular FormulaC18H23F3O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name5-methyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane
SMILESCC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C18H23F3O/c1-11-2-7-17(22-10-11)13-5-3-12(4-6-13)14-8-15(19)18(21)16(20)9-14/h8-9,11-13,17H,2-7,10H2,1H3
InChIKeyFXNPBYVSZMCASS-UHFFFAOYSA-N
XLogP5.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.38
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane?
The IUPAC name of 5-methyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane (CID 20793296) is 5-methyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane.
What is the SMILES notation for 5-methyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane?
The canonical SMILES for 5-methyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane is CC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)OC1.
What is the InChIKey of 5-methyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane?
The InChIKey is FXNPBYVSZMCASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O/c1-11-2-7-17(22-10-11)13-5-3-12(4-6-13)14-8-15(19)18(21)16(20)9-14/h8-9,11-13,17H,2-7,10H2,1H3.
What are the key properties of 5-methyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane?
5-methyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane has a molecular weight of 312.38 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane is sourced from PubChem (CID 20793296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).