2-[[3-[2-(1,1-difluoroethyl)phenothiazin-10-yl]-2-hydroxypropyl]-(2-hydroxyethyl)amino]ethyl hypoiodite

C21H25F2IN2O3S — CID 170106732

IUPAC2-[[3-[2-(1,1-difluoroethyl)phenothiazin-10-yl]-2-hydroxypropyl]-(2-hydroxyethyl)amino]ethyl hypoiodite
SMILESCC(F)(F)c1ccc2c(c1)N(CC(O)CN(CCO)CCOI)c1ccccc1S2
InChIInChI=1S/C21H25F2IN2O3S/c1-21(22,23)15-6-7-20-18(12-15)26(17-4-2-3-5-19(17)30-20)14-16(28)13-25(8-10-27)9-11-29-24/h2-7,12,16,27-28H,8-11,13-14H2,1H3
InChIKeyASRFWSYVNHPBIC-UHFFFAOYSA-N
MW550.41 g/mol
LogP4.42
Rot. Bonds10

About 2-[[3-[2-(1,1-difluoroethyl)phenothiazin-10-yl]-2-hydroxypropyl]-(2-hydroxyethyl)amino]ethyl hypoiodite

2-[[3-[2-(1,1-difluoroethyl)phenothiazin-10-yl]-2-hydroxypropyl]-(2-hydroxyethyl)amino]ethyl hypoiodite (PubChem CID 170106732) has the molecular formula C21H25F2IN2O3S and a molecular weight of 550.41 g/mol. Its IUPAC name is 2-[[3-[2-(1,1-difluoroethyl)phenothiazin-10-yl]-2-hydroxypropyl]-(2-hydroxyethyl)amino]ethyl hypoiodite.

Molecular Properties

Compound Name2-[[3-[2-(1,1-difluoroethyl)phenothiazin-10-yl]-2-hydroxypropyl]-(2-hydroxyethyl)amino]ethyl hypoiodite
PubChem CID170106732
Molecular FormulaC21H25F2IN2O3S
Molecular Weight550.41 g/mol
Exact Mass550.06
IUPAC Name2-[[3-[2-(1,1-difluoroethyl)phenothiazin-10-yl]-2-hydroxypropyl]-(2-hydroxyethyl)amino]ethyl hypoiodite
SMILESCC(F)(F)c1ccc2c(c1)N(CC(O)CN(CCO)CCOI)c1ccccc1S2
InChIInChI=1S/C21H25F2IN2O3S/c1-21(22,23)15-6-7-20-18(12-15)26(17-4-2-3-5-19(17)30-20)14-16(28)13-25(8-10-27)9-11-29-24/h2-7,12,16,27-28H,8-11,13-14H2,1H3
InChIKeyASRFWSYVNHPBIC-UHFFFAOYSA-N
XLogP4.42
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.41
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(1,1-difluoroethyl)phenothiazin-10-yl]-2-hydroxypropyl]-(2-hydroxyethyl)amino]ethyl hypoiodite?
The IUPAC name of 2-[[3-[2-(1,1-difluoroethyl)phenothiazin-10-yl]-2-hydroxypropyl]-(2-hydroxyethyl)amino]ethyl hypoiodite (CID 170106732) is 2-[[3-[2-(1,1-difluoroethyl)phenothiazin-10-yl]-2-hydroxypropyl]-(2-hydroxyethyl)amino]ethyl hypoiodite.
What is the SMILES notation for 2-[[3-[2-(1,1-difluoroethyl)phenothiazin-10-yl]-2-hydroxypropyl]-(2-hydroxyethyl)amino]ethyl hypoiodite?
The canonical SMILES for 2-[[3-[2-(1,1-difluoroethyl)phenothiazin-10-yl]-2-hydroxypropyl]-(2-hydroxyethyl)amino]ethyl hypoiodite is CC(F)(F)c1ccc2c(c1)N(CC(O)CN(CCO)CCOI)c1ccccc1S2.
What is the InChIKey of 2-[[3-[2-(1,1-difluoroethyl)phenothiazin-10-yl]-2-hydroxypropyl]-(2-hydroxyethyl)amino]ethyl hypoiodite?
The InChIKey is ASRFWSYVNHPBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2IN2O3S/c1-21(22,23)15-6-7-20-18(12-15)26(17-4-2-3-5-19(17)30-20)14-16(28)13-25(8-10-27)9-11-29-24/h2-7,12,16,27-28H,8-11,13-14H2,1H3.
What are the key properties of 2-[[3-[2-(1,1-difluoroethyl)phenothiazin-10-yl]-2-hydroxypropyl]-(2-hydroxyethyl)amino]ethyl hypoiodite?
2-[[3-[2-(1,1-difluoroethyl)phenothiazin-10-yl]-2-hydroxypropyl]-(2-hydroxyethyl)amino]ethyl hypoiodite has a molecular weight of 550.41 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(1,1-difluoroethyl)phenothiazin-10-yl]-2-hydroxypropyl]-(2-hydroxyethyl)amino]ethyl hypoiodite is sourced from PubChem (CID 170106732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).