2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane

C19H21ClF4O2 — CID 20653922

IUPAC2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane
SMILESC=CC1CCC(C2COC(c3cc(F)c(C(F)(F)Cl)c(F)c3)OC2)CC1
InChIInChI=1S/C19H21ClF4O2/c1-2-11-3-5-12(6-4-11)14-9-25-18(26-10-14)13-7-15(21)17(16(22)8-13)19(20,23)24/h2,7-8,11-12,14,18H,1,3-6,9-10H2
InChIKeyHNJHEIVDYDLVAN-UHFFFAOYSA-N
MW392.82 g/mol
LogP5.91
Rot. Bonds4

About 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane

2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane (PubChem CID 20653922) has the molecular formula C19H21ClF4O2 and a molecular weight of 392.82 g/mol. Its IUPAC name is 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane
PubChem CID20653922
Molecular FormulaC19H21ClF4O2
Molecular Weight392.82 g/mol
Exact Mass392.12
IUPAC Name2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane
SMILESC=CC1CCC(C2COC(c3cc(F)c(C(F)(F)Cl)c(F)c3)OC2)CC1
InChIInChI=1S/C19H21ClF4O2/c1-2-11-3-5-12(6-4-11)14-9-25-18(26-10-14)13-7-15(21)17(16(22)8-13)19(20,23)24/h2,7-8,11-12,14,18H,1,3-6,9-10H2
InChIKeyHNJHEIVDYDLVAN-UHFFFAOYSA-N
XLogP5.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.82
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]cyclohexyl]-5-ethenyl-1,3-dioxane
CID 20653842
2-[chloro(difluoro)methyl]-5-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]butyl]-1,3-difluorobenzene
CID 20654101
2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]-1,3-dioxane
CID 20653916
2-(3,5-difluoro-4-methylphenyl)-5-(4-methylcyclohexyl)-1,3-dioxane
CID 21136668
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethenylspiro[3.3]heptan-2-yl)-1,3-dioxane;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethylspiro[3.3]heptan-2-yl)-1,3-dioxane
CID 160901668
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868571
5-(4-but-3-enylcyclohexyl)-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane
CID 59330021
2-[4-[difluoro-[4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethenyl-1,3-dioxane
CID 122577270
5-ethenyl-2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-1,3-dioxane
CID 88978813
2-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 123239104
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20654099
5-cyclopropyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane
CID 121404000

Frequently Asked Questions

What is the IUPAC name of 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane?
The IUPAC name of 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane (CID 20653922) is 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane?
The canonical SMILES for 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane is C=CC1CCC(C2COC(c3cc(F)c(C(F)(F)Cl)c(F)c3)OC2)CC1.
What is the InChIKey of 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane?
The InChIKey is HNJHEIVDYDLVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF4O2/c1-2-11-3-5-12(6-4-11)14-9-25-18(26-10-14)13-7-15(21)17(16(22)8-13)19(20,23)24/h2,7-8,11-12,14,18H,1,3-6,9-10H2.
What are the key properties of 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane?
2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane has a molecular weight of 392.82 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 20653922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).