5-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane

C19H25F3O2 — CID 15334834

IUPAC5-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane
SMILESCCCC1CCC(C2COC(c3cc(F)c(F)c(F)c3)OC2)CC1
InChIInChI=1S/C19H25F3O2/c1-2-3-12-4-6-13(7-5-12)15-10-23-19(24-11-15)14-8-16(20)18(22)17(21)9-14/h8-9,12-13,15,19H,2-7,10-11H2,1H3
InChIKeyRVJPRWUIBLQZFY-UHFFFAOYSA-N
MW342.40 g/mol
LogP5.37
Rot. Bonds4

About 5-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane

5-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane (PubChem CID 15334834) has the molecular formula C19H25F3O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane.

Molecular Properties

Compound Name5-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane
PubChem CID15334834
Molecular FormulaC19H25F3O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name5-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane
SMILESCCCC1CCC(C2COC(c3cc(F)c(F)c(F)c3)OC2)CC1
InChIInChI=1S/C19H25F3O2/c1-2-3-12-4-6-13(7-5-12)15-10-23-19(24-11-15)14-8-16(20)18(22)17(21)9-14/h8-9,12-13,15,19H,2-7,10-11H2,1H3
InChIKeyRVJPRWUIBLQZFY-UHFFFAOYSA-N
XLogP5.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.40
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dioxane, 2,4,6-trimethyl-4-phenyl-
CID 107381
2,4,6-Triphenyl-1,3-dioxane
CID 568919
1,3-Dioxane, 5,5-dimethyl-2-phenyl-
CID 69895
1,3-Dioxane, 4,4-dimethyl-2,6-diphenyl-
CID 53425980
Benzene, 1,1'-(ethylidenebis(oxymethylene))bis-
CID 90160
trans-5-Butyl-2-(3',3'',4'',5''-tetrafluoro-1,1':4',1''-terphenyl-4-yl)-1,3-dioxane
CID 132042669
Orthobenzoic acid, p-fluoro-, cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol
CID 175729
Orthobenzoic acid, p-fluoro-, cyclic ester with 2-cyclohexyl-2-(hydroxymethyl)-1,3-propanediol
CID 175730
1,3-Dioxane, 2,4-dimethyl-6-phenyl-
CID 170412
[Bis(3-methylbutoxy)methyl]benzene
CID 3024081
1,3-Dioxane, 2,4,5-trimethyl-4-phenyl-
CID 162278
1,3-Dioxane, 4,4,6-trimethyl-2-(4-(1-methylethyl)phenyl)-
CID 97844

Frequently Asked Questions

What is the IUPAC name of 5-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane?
The IUPAC name of 5-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane (CID 15334834) is 5-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane.
What is the SMILES notation for 5-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane?
The canonical SMILES for 5-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane is CCCC1CCC(C2COC(c3cc(F)c(F)c(F)c3)OC2)CC1.
What is the InChIKey of 5-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane?
The InChIKey is RVJPRWUIBLQZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3O2/c1-2-3-12-4-6-13(7-5-12)15-10-23-19(24-11-15)14-8-16(20)18(22)17(21)9-14/h8-9,12-13,15,19H,2-7,10-11H2,1H3.
What are the key properties of 5-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane?
5-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane has a molecular weight of 342.40 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane is sourced from PubChem (CID 15334834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).