2-(4-bromo-3,5-difluorophenyl)-5-(4-propylcyclohexyl)-1,3-dioxane

C19H25BrF2O2 — CID 18961533

IUPAC2-(4-bromo-3,5-difluorophenyl)-5-(4-propylcyclohexyl)-1,3-dioxane
SMILESCCCC1CCC(C2COC(c3cc(F)c(Br)c(F)c3)OC2)CC1
InChIInChI=1S/C19H25BrF2O2/c1-2-3-12-4-6-13(7-5-12)15-10-23-19(24-11-15)14-8-16(21)18(20)17(22)9-14/h8-9,12-13,15,19H,2-7,10-11H2,1H3
InChIKeyBNLRGXINPHANPD-UHFFFAOYSA-N
MW403.31 g/mol
LogP6.00
Rot. Bonds4

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

2-(4-bromo-3,5-difluorophenyl)-5-(4-propylcyclohexyl)-1,3-dioxane (PubChem CID 18961533) has the molecular formula C19H25BrF2O2 and a molecular weight of 403.31 g/mol. Its IUPAC name is 2-(4-bromo-3,5-difluorophenyl)-5-(4-propylcyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(4-bromo-3,5-difluorophenyl)-5-(4-propylcyclohexyl)-1,3-dioxane
PubChem CID18961533
Molecular FormulaC19H25BrF2O2
Molecular Weight403.31 g/mol
Exact Mass402.10
IUPAC Name2-(4-bromo-3,5-difluorophenyl)-5-(4-propylcyclohexyl)-1,3-dioxane
SMILESCCCC1CCC(C2COC(c3cc(F)c(Br)c(F)c3)OC2)CC1
InChIInChI=1S/C19H25BrF2O2/c1-2-3-12-4-6-13(7-5-12)15-10-23-19(24-11-15)14-8-16(21)18(20)17(22)9-14/h8-9,12-13,15,19H,2-7,10-11H2,1H3
InChIKeyBNLRGXINPHANPD-UHFFFAOYSA-N
XLogP6.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.31
LogP ≤ 56.00
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

Orthobenzoic acid, p-bromo-, cyclic ester with 2-cyclohexyl-2-(hydroxymethyl)-1,3-propanediol
CID 175732
2-(3,4,5-Trifluorophenyl)-5-(4-ethylcyclohexyl)-1,3-dioxane
CID 23574083
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
trans-2-(3,4-Difluorobiphenyl-4'-yl)-5-(3-fluoropropyl)-1,3-dioxane
CID 15180851
trans-5-(trans-4-Propylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane
CID 15334834

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-difluorophenyl)-5-(4-propylcyclohexyl)-1,3-dioxane?
The IUPAC name of 2-(4-bromo-3,5-difluorophenyl)-5-(4-propylcyclohexyl)-1,3-dioxane (CID 18961533) is 2-(4-bromo-3,5-difluorophenyl)-5-(4-propylcyclohexyl)-1,3-dioxane.
What is the SMILES notation for 2-(4-bromo-3,5-difluorophenyl)-5-(4-propylcyclohexyl)-1,3-dioxane?
The canonical SMILES for 2-(4-bromo-3,5-difluorophenyl)-5-(4-propylcyclohexyl)-1,3-dioxane is CCCC1CCC(C2COC(c3cc(F)c(Br)c(F)c3)OC2)CC1.
What is the InChIKey of 2-(4-bromo-3,5-difluorophenyl)-5-(4-propylcyclohexyl)-1,3-dioxane?
The InChIKey is BNLRGXINPHANPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrF2O2/c1-2-3-12-4-6-13(7-5-12)15-10-23-19(24-11-15)14-8-16(21)18(20)17(22)9-14/h8-9,12-13,15,19H,2-7,10-11H2,1H3.
What are the key properties of 2-(4-bromo-3,5-difluorophenyl)-5-(4-propylcyclohexyl)-1,3-dioxane?
2-(4-bromo-3,5-difluorophenyl)-5-(4-propylcyclohexyl)-1,3-dioxane has a molecular weight of 403.31 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-difluorophenyl)-5-(4-propylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 18961533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).