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

C21H27ClF4OS2 — CID 20653915

IUPAC2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-dithiane
SMILESCOCC1CCC(CCC2CSC(c3cc(F)c(C(F)(F)Cl)c(F)c3)SC2)CC1
InChIInChI=1S/C21H27ClF4OS2/c1-27-10-14-5-2-13(3-6-14)4-7-15-11-28-20(29-12-15)16-8-17(23)19(18(24)9-16)21(22,25)26/h8-9,13-15,20H,2-7,10-12H2,1H3
InChIKeyFUFOFNLAMWYHPT-UHFFFAOYSA-N
MW471.03 g/mol
LogP7.58
Rot. Bonds7

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

2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-dithiane (PubChem CID 20653915) has the molecular formula C21H27ClF4OS2 and a molecular weight of 471.03 g/mol. Its IUPAC name is 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-dithiane
PubChem CID20653915
Molecular FormulaC21H27ClF4OS2
Molecular Weight471.03 g/mol
Exact Mass470.11
IUPAC Name2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-dithiane
SMILESCOCC1CCC(CCC2CSC(c3cc(F)c(C(F)(F)Cl)c(F)c3)SC2)CC1
InChIInChI=1S/C21H27ClF4OS2/c1-27-10-14-5-2-13(3-6-14)4-7-15-11-28-20(29-12-15)16-8-17(23)19(18(24)9-16)21(22,25)26/h8-9,13-15,20H,2-7,10-12H2,1H3
InChIKeyFUFOFNLAMWYHPT-UHFFFAOYSA-N
XLogP7.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.03
LogP ≤ 57.58
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-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-dithiane?
The IUPAC name of 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-dithiane (CID 20653915) is 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-dithiane.
What is the SMILES notation for 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-dithiane?
The canonical SMILES for 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-dithiane is COCC1CCC(CCC2CSC(c3cc(F)c(C(F)(F)Cl)c(F)c3)SC2)CC1.
What is the InChIKey of 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-dithiane?
The InChIKey is FUFOFNLAMWYHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClF4OS2/c1-27-10-14-5-2-13(3-6-14)4-7-15-11-28-20(29-12-15)16-8-17(23)19(18(24)9-16)21(22,25)26/h8-9,13-15,20H,2-7,10-12H2,1H3.
What are the key properties of 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-dithiane?
2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-dithiane has a molecular weight of 471.03 g/mol, XLogP of 7.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-dithiane is sourced from PubChem (CID 20653915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).