5-ethyl-2-[2-[4-(4-ethyl-3-fluorophenyl)phenyl]-1,1-difluoroethyl]-1,3-dioxane

C22H25F3O2 — CID 18344461

IUPAC5-ethyl-2-[2-[4-(4-ethyl-3-fluorophenyl)phenyl]-1,1-difluoroethyl]-1,3-dioxane
SMILESCCc1ccc(-c2ccc(CC(F)(F)C3OCC(CC)CO3)cc2)cc1F
InChIInChI=1S/C22H25F3O2/c1-3-15-13-26-21(27-14-15)22(24,25)12-16-5-7-18(8-6-16)19-10-9-17(4-2)20(23)11-19/h5-11,15,21H,3-4,12-14H2,1-2H3
InChIKeySGRWZUMHZIVHGP-UHFFFAOYSA-N
MW378.43 g/mol
LogP5.63
Rot. Bonds6

About 5-ethyl-2-[2-[4-(4-ethyl-3-fluorophenyl)phenyl]-1,1-difluoroethyl]-1,3-dioxane

5-ethyl-2-[2-[4-(4-ethyl-3-fluorophenyl)phenyl]-1,1-difluoroethyl]-1,3-dioxane (PubChem CID 18344461) has the molecular formula C22H25F3O2 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-ethyl-2-[2-[4-(4-ethyl-3-fluorophenyl)phenyl]-1,1-difluoroethyl]-1,3-dioxane.

Molecular Properties

Compound Name5-ethyl-2-[2-[4-(4-ethyl-3-fluorophenyl)phenyl]-1,1-difluoroethyl]-1,3-dioxane
PubChem CID18344461
Molecular FormulaC22H25F3O2
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name5-ethyl-2-[2-[4-(4-ethyl-3-fluorophenyl)phenyl]-1,1-difluoroethyl]-1,3-dioxane
SMILESCCc1ccc(-c2ccc(CC(F)(F)C3OCC(CC)CO3)cc2)cc1F
InChIInChI=1S/C22H25F3O2/c1-3-15-13-26-21(27-14-15)22(24,25)12-16-5-7-18(8-6-16)19-10-9-17(4-2)20(23)11-19/h5-11,15,21H,3-4,12-14H2,1-2H3
InChIKeySGRWZUMHZIVHGP-UHFFFAOYSA-N
XLogP5.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Cyclamen aldehyde diethyl acetal
CID 23534
2-(3,4,5-Trifluorophenyl)-5-(4-ethylcyclohexyl)-1,3-dioxane
CID 23574083
trans-5-Butyl-2-(3',3'',4'',5''-tetrafluoro-1,1':4',1''-terphenyl-4-yl)-1,3-dioxane
CID 132042669
4-[4-(3,4,5-Trifluorophenyl)phenyl]oxane
CID 163420629
4,4,6-Trimethyl-2-(1-methyl-2-(4-(1-methylethyl)phenyl)ethyl)-1,3-dioxane
CID 11971365
8-[4-(2,3-Difluorophenyl)phenyl]-1,4-dioxaspiro[4.5]decane
CID 11045760
Benzene, 1-(3,3-diethoxy-2-methylpropyl)-4-methyl-
CID 44153908
4-[[4-(1,1-Difluoroethyl)phenyl]methyl]-6,10-dioxaspiro[4.5]decane
CID 135013096
4-[3,3-Difluoro-2-(4-phenylphenyl)prop-2-enyl]oxane
CID 162406127
7,9,11-Trimethyl-3-(2-phenylethyl)-2,4-dioxaspiro[5.5]undec-8-ene
CID 2855152
Diphenylacetaldehyde diethylacetal
CID 11747648
2-Methyl-3-(4-t-butylphenyl)propanal diethyl acetal
CID 129761816

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[2-[4-(4-ethyl-3-fluorophenyl)phenyl]-1,1-difluoroethyl]-1,3-dioxane?
The IUPAC name of 5-ethyl-2-[2-[4-(4-ethyl-3-fluorophenyl)phenyl]-1,1-difluoroethyl]-1,3-dioxane (CID 18344461) is 5-ethyl-2-[2-[4-(4-ethyl-3-fluorophenyl)phenyl]-1,1-difluoroethyl]-1,3-dioxane.
What is the SMILES notation for 5-ethyl-2-[2-[4-(4-ethyl-3-fluorophenyl)phenyl]-1,1-difluoroethyl]-1,3-dioxane?
The canonical SMILES for 5-ethyl-2-[2-[4-(4-ethyl-3-fluorophenyl)phenyl]-1,1-difluoroethyl]-1,3-dioxane is CCc1ccc(-c2ccc(CC(F)(F)C3OCC(CC)CO3)cc2)cc1F.
What is the InChIKey of 5-ethyl-2-[2-[4-(4-ethyl-3-fluorophenyl)phenyl]-1,1-difluoroethyl]-1,3-dioxane?
The InChIKey is SGRWZUMHZIVHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O2/c1-3-15-13-26-21(27-14-15)22(24,25)12-16-5-7-18(8-6-16)19-10-9-17(4-2)20(23)11-19/h5-11,15,21H,3-4,12-14H2,1-2H3.
What are the key properties of 5-ethyl-2-[2-[4-(4-ethyl-3-fluorophenyl)phenyl]-1,1-difluoroethyl]-1,3-dioxane?
5-ethyl-2-[2-[4-(4-ethyl-3-fluorophenyl)phenyl]-1,1-difluoroethyl]-1,3-dioxane has a molecular weight of 378.43 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[2-[4-(4-ethyl-3-fluorophenyl)phenyl]-1,1-difluoroethyl]-1,3-dioxane is sourced from PubChem (CID 18344461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).