(2R,6S)-6-[(4-bromophenoxy)methyl]-2-(2,2-difluoroethoxymethyl)-2-methyl-1,4-dioxane

C15H19BrF2O4 — CID 166487424

IUPAC(2R,6S)-6-[(4-bromophenoxy)methyl]-2-(2,2-difluoroethoxymethyl)-2-methyl-1,4-dioxane
SMILESC[C@]1(COCC(F)F)COC[C@@H](COc2ccc(Br)cc2)O1
InChIInChI=1S/C15H19BrF2O4/c1-15(10-20-8-14(17)18)9-19-6-13(22-15)7-21-12-4-2-11(16)3-5-12/h2-5,13-14H,6-10H2,1H3/t13-,15+/m0/s1
InChIKeyNOKHDAOTJHCGEE-DZGCQCFKSA-N
MW381.21 g/mol
LogP3.28
Rot. Bonds7

About (2R,6S)-6-[(4-bromophenoxy)methyl]-2-(2,2-difluoroethoxymethyl)-2-methyl-1,4-dioxane

(2R,6S)-6-[(4-bromophenoxy)methyl]-2-(2,2-difluoroethoxymethyl)-2-methyl-1,4-dioxane (PubChem CID 166487424) has the molecular formula C15H19BrF2O4 and a molecular weight of 381.21 g/mol. Its IUPAC name is (2R,6S)-6-[(4-bromophenoxy)methyl]-2-(2,2-difluoroethoxymethyl)-2-methyl-1,4-dioxane.

Molecular Properties

Compound Name(2R,6S)-6-[(4-bromophenoxy)methyl]-2-(2,2-difluoroethoxymethyl)-2-methyl-1,4-dioxane
PubChem CID166487424
Molecular FormulaC15H19BrF2O4
Molecular Weight381.21 g/mol
Exact Mass380.04
IUPAC Name(2R,6S)-6-[(4-bromophenoxy)methyl]-2-(2,2-difluoroethoxymethyl)-2-methyl-1,4-dioxane
SMILESC[C@]1(COCC(F)F)COC[C@@H](COc2ccc(Br)cc2)O1
InChIInChI=1S/C15H19BrF2O4/c1-15(10-20-8-14(17)18)9-19-6-13(22-15)7-21-12-4-2-11(16)3-5-12/h2-5,13-14H,6-10H2,1H3/t13-,15+/m0/s1
InChIKeyNOKHDAOTJHCGEE-DZGCQCFKSA-N
XLogP3.28
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-6-[(4-bromophenoxy)methyl]-2-(2,2-difluoroethoxymethyl)-2-methyl-1,4-dioxane?
The IUPAC name of (2R,6S)-6-[(4-bromophenoxy)methyl]-2-(2,2-difluoroethoxymethyl)-2-methyl-1,4-dioxane (CID 166487424) is (2R,6S)-6-[(4-bromophenoxy)methyl]-2-(2,2-difluoroethoxymethyl)-2-methyl-1,4-dioxane.
What is the SMILES notation for (2R,6S)-6-[(4-bromophenoxy)methyl]-2-(2,2-difluoroethoxymethyl)-2-methyl-1,4-dioxane?
The canonical SMILES for (2R,6S)-6-[(4-bromophenoxy)methyl]-2-(2,2-difluoroethoxymethyl)-2-methyl-1,4-dioxane is C[C@]1(COCC(F)F)COC[C@@H](COc2ccc(Br)cc2)O1.
What is the InChIKey of (2R,6S)-6-[(4-bromophenoxy)methyl]-2-(2,2-difluoroethoxymethyl)-2-methyl-1,4-dioxane?
The InChIKey is NOKHDAOTJHCGEE-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H19BrF2O4/c1-15(10-20-8-14(17)18)9-19-6-13(22-15)7-21-12-4-2-11(16)3-5-12/h2-5,13-14H,6-10H2,1H3/t13-,15+/m0/s1.
What are the key properties of (2R,6S)-6-[(4-bromophenoxy)methyl]-2-(2,2-difluoroethoxymethyl)-2-methyl-1,4-dioxane?
(2R,6S)-6-[(4-bromophenoxy)methyl]-2-(2,2-difluoroethoxymethyl)-2-methyl-1,4-dioxane has a molecular weight of 381.21 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-6-[(4-bromophenoxy)methyl]-2-(2,2-difluoroethoxymethyl)-2-methyl-1,4-dioxane is sourced from PubChem (CID 166487424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).