2-(4-bromo-3-fluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane

C22H32BrFO2 — CID 19738720

IUPAC2-(4-bromo-3-fluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane
SMILESCCCCC1CCC(CCC2COC(c3ccc(Br)c(F)c3)OC2)CC1
InChIInChI=1S/C22H32BrFO2/c1-2-3-4-16-5-7-17(8-6-16)9-10-18-14-25-22(26-15-18)19-11-12-20(23)21(24)13-19/h11-13,16-18,22H,2-10,14-15H2,1H3
InChIKeyPNVQLXLZDCXTJB-UHFFFAOYSA-N
MW427.40 g/mol
LogP7.03
Rot. Bonds7

About 2-(4-bromo-3-fluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane

2-(4-bromo-3-fluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane (PubChem CID 19738720) has the molecular formula C22H32BrFO2 and a molecular weight of 427.40 g/mol. Its IUPAC name is 2-(4-bromo-3-fluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-(4-bromo-3-fluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane
PubChem CID19738720
Molecular FormulaC22H32BrFO2
Molecular Weight427.40 g/mol
Exact Mass426.16
IUPAC Name2-(4-bromo-3-fluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane
SMILESCCCCC1CCC(CCC2COC(c3ccc(Br)c(F)c3)OC2)CC1
InChIInChI=1S/C22H32BrFO2/c1-2-3-4-16-5-7-17(8-6-16)9-10-18-14-25-22(26-15-18)19-11-12-20(23)21(24)13-19/h11-13,16-18,22H,2-10,14-15H2,1H3
InChIKeyPNVQLXLZDCXTJB-UHFFFAOYSA-N
XLogP7.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.40
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-bromo-3-fluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane with MolForge

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Related Compounds

Orthobenzoic acid, p-bromo-, cyclic ester with 2-cyclohexyl-2-(hydroxymethyl)-1,3-propanediol
CID 175732
1-Bromo-4-(diethoxymethyl)benzene
CID 688340
2-(3,4,5-Trifluorophenyl)-5-(4-ethylcyclohexyl)-1,3-dioxane
CID 23574083
(2R,4aR,7R,8aR)-2-(4-bromophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene
CID 162662994
5-Bromo-2-(diethoxymethyl)-1,3-difluorobenzene
CID 58335267
2-(4-Bromophenyl)-1,3-dioxane
CID 11075643
4-Bromo-1-(dimethoxymethyl)-2-fluorobenzene
CID 18426821
2-(4-Bromophenyl)-5-hexyl-1,3-dioxane
CID 4370247
2-(2-Bromo-4-fluorophenyl)-5,5-dimethyl-1,3-dioxane
CID 131844936
trans-4-(2-Bromophenyl)-5-(2-fluorobenzyl)-1,3-dioxane
CID 171383636
2-(4-Bromophenyl)-4-methyl-1,3-dioxane
CID 11835736
2-(4-Bromophenyl)-5,5-dimethyl-2-phenyl-1,3-dioxane
CID 121332457

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane?
The IUPAC name of 2-(4-bromo-3-fluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane (CID 19738720) is 2-(4-bromo-3-fluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane.
What is the SMILES notation for 2-(4-bromo-3-fluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane?
The canonical SMILES for 2-(4-bromo-3-fluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane is CCCCC1CCC(CCC2COC(c3ccc(Br)c(F)c3)OC2)CC1.
What is the InChIKey of 2-(4-bromo-3-fluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane?
The InChIKey is PNVQLXLZDCXTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrFO2/c1-2-3-4-16-5-7-17(8-6-16)9-10-18-14-25-22(26-15-18)19-11-12-20(23)21(24)13-19/h11-13,16-18,22H,2-10,14-15H2,1H3.
What are the key properties of 2-(4-bromo-3-fluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane?
2-(4-bromo-3-fluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane has a molecular weight of 427.40 g/mol, XLogP of 7.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane is sourced from PubChem (CID 19738720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).