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

C20H27F3O — CID 21022470

IUPAC5-propyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane
SMILESCCCC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C20H27F3O/c1-2-3-13-4-9-19(24-12-13)15-7-5-14(6-8-15)16-10-17(21)20(23)18(22)11-16/h10-11,13-15,19H,2-9,12H2,1H3
InChIKeyJIDMVMUKWQXAEW-UHFFFAOYSA-N
MW340.43 g/mol
LogP5.97
Rot. Bonds4

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

5-propyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane (PubChem CID 21022470) has the molecular formula C20H27F3O and a molecular weight of 340.43 g/mol. Its IUPAC name is 5-propyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane.

Molecular Properties

Compound Name5-propyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane
PubChem CID21022470
Molecular FormulaC20H27F3O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name5-propyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane
SMILESCCCC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C20H27F3O/c1-2-3-13-4-9-19(24-12-13)15-7-5-14(6-8-15)16-10-17(21)20(23)18(22)11-16/h10-11,13-15,19H,2-9,12H2,1H3
InChIKeyJIDMVMUKWQXAEW-UHFFFAOYSA-N
XLogP5.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.43
LogP ≤ 55.97
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-propyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane?
The IUPAC name of 5-propyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane (CID 21022470) is 5-propyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane.
What is the SMILES notation for 5-propyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane?
The canonical SMILES for 5-propyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane is CCCC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)OC1.
What is the InChIKey of 5-propyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane?
The InChIKey is JIDMVMUKWQXAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3O/c1-2-3-13-4-9-19(24-12-13)15-7-5-14(6-8-15)16-10-17(21)20(23)18(22)11-16/h10-11,13-15,19H,2-9,12H2,1H3.
What are the key properties of 5-propyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane?
5-propyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane has a molecular weight of 340.43 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane is sourced from PubChem (CID 21022470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).