2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]phenyl]-5-(methoxymethyl)-1,3-dithiane

C19H17ClF4OS2 — CID 20653873

IUPAC2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]phenyl]-5-(methoxymethyl)-1,3-dithiane
SMILESCOCC1CSC(c2ccc(-c3cc(F)c(C(F)(F)Cl)c(F)c3)cc2)SC1
InChIInChI=1S/C19H17ClF4OS2/c1-25-8-11-9-26-18(27-10-11)13-4-2-12(3-5-13)14-6-15(21)17(16(22)7-14)19(20,23)24/h2-7,11,18H,8-10H2,1H3
InChIKeyUJBQYEHFFCTGTJ-UHFFFAOYSA-N
MW436.92 g/mol
LogP6.66
Rot. Bonds5

About 2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]phenyl]-5-(methoxymethyl)-1,3-dithiane

2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]phenyl]-5-(methoxymethyl)-1,3-dithiane (PubChem CID 20653873) has the molecular formula C19H17ClF4OS2 and a molecular weight of 436.92 g/mol. Its IUPAC name is 2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]phenyl]-5-(methoxymethyl)-1,3-dithiane.

Molecular Properties

Compound Name2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]phenyl]-5-(methoxymethyl)-1,3-dithiane
PubChem CID20653873
Molecular FormulaC19H17ClF4OS2
Molecular Weight436.92 g/mol
Exact Mass436.03
IUPAC Name2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]phenyl]-5-(methoxymethyl)-1,3-dithiane
SMILESCOCC1CSC(c2ccc(-c3cc(F)c(C(F)(F)Cl)c(F)c3)cc2)SC1
InChIInChI=1S/C19H17ClF4OS2/c1-25-8-11-9-26-18(27-10-11)13-4-2-12(3-5-13)14-6-15(21)17(16(22)7-14)19(20,23)24/h2-7,11,18H,8-10H2,1H3
InChIKeyUJBQYEHFFCTGTJ-UHFFFAOYSA-N
XLogP6.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]phenyl]-5-(methoxymethyl)-1,3-dithiane?
The IUPAC name of 2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]phenyl]-5-(methoxymethyl)-1,3-dithiane (CID 20653873) is 2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]phenyl]-5-(methoxymethyl)-1,3-dithiane.
What is the SMILES notation for 2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]phenyl]-5-(methoxymethyl)-1,3-dithiane?
The canonical SMILES for 2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]phenyl]-5-(methoxymethyl)-1,3-dithiane is COCC1CSC(c2ccc(-c3cc(F)c(C(F)(F)Cl)c(F)c3)cc2)SC1.
What is the InChIKey of 2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]phenyl]-5-(methoxymethyl)-1,3-dithiane?
The InChIKey is UJBQYEHFFCTGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4OS2/c1-25-8-11-9-26-18(27-10-11)13-4-2-12(3-5-13)14-6-15(21)17(16(22)7-14)19(20,23)24/h2-7,11,18H,8-10H2,1H3.
What are the key properties of 2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]phenyl]-5-(methoxymethyl)-1,3-dithiane?
2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]phenyl]-5-(methoxymethyl)-1,3-dithiane has a molecular weight of 436.92 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]phenyl]-5-(methoxymethyl)-1,3-dithiane is sourced from PubChem (CID 20653873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).