[3-bromo-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]imino-dimethyl-oxo-λ6-sulfane

C14H12BrF3N2O2S — CID 177186049

IUPAC[3-bromo-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]imino-dimethyl-oxo-λ6-sulfane
SMILESCS(C)(=O)=Nc1cc(Br)cc(Oc2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C14H12BrF3N2O2S/c1-23(2,21)20-10-5-9(15)6-12(7-10)22-11-3-4-13(19-8-11)14(16,17)18/h3-8H,1-2H3
InChIKeyHSDGNOXSEXACSP-UHFFFAOYSA-N
MW409.23 g/mol
LogP5.01
Rot. Bonds3

About [3-bromo-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]imino-dimethyl-oxo-λ6-sulfane

[3-bromo-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 177186049) has the molecular formula C14H12BrF3N2O2S and a molecular weight of 409.23 g/mol. Its IUPAC name is [3-bromo-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[3-bromo-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]imino-dimethyl-oxo-λ6-sulfane
PubChem CID177186049
Molecular FormulaC14H12BrF3N2O2S
Molecular Weight409.23 g/mol
Exact Mass407.98
IUPAC Name[3-bromo-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]imino-dimethyl-oxo-λ6-sulfane
SMILESCS(C)(=O)=Nc1cc(Br)cc(Oc2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C14H12BrF3N2O2S/c1-23(2,21)20-10-5-9(15)6-12(7-10)22-11-3-4-13(19-8-11)14(16,17)18/h3-8H,1-2H3
InChIKeyHSDGNOXSEXACSP-UHFFFAOYSA-N
XLogP5.01
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.23
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidin-3-yl]-2-methoxyacetamide
CID 177185796
5-ethoxy-2-(trifluoromethyl)pyridine
CID 126758289
5-(3-methoxy-5-pyrrolidin-1-ylphenoxy)-2-(trifluoromethyl)pyridine
CID 177185793
1-bromo-3-methoxy-5-(4-methylsulfonylphenoxy)benzene
CID 66682317
[6-(trifluoromethyl)-3-pyridinyl]oxyboronic acid
CID 53302034
[3-bromo-4-(4-methylsulfonylphenoxy)phenyl]imino-dimethyl-oxo-λ6-sulfane
CID 146323081
5-[5-bromo-3-[(6-tert-butyl-3-pyridinyl)oxy]-2-iodophenoxy]-2-tert-butylpyridine
CID 163303976
N-(4-bromo-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 178180304
3-bromo-5-(4-methylsulfonylphenoxy)benzonitrile
CID 102817989
[6-(trifluoromethyl)-3-pyridinyl] carbamate
CID 69179111
6-(trifluoromethyl)pyridine-3-sulfonamide
CID 59268886
5-(azetidin-3-yloxy)-2-(trifluoromethyl)pyridine;4-methylbenzenesulfonic acid
CID 174242581

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]imino-dimethyl-oxo-λ6-sulfane?
The IUPAC name of [3-bromo-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]imino-dimethyl-oxo-λ6-sulfane (CID 177186049) is [3-bromo-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]imino-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for [3-bromo-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]imino-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for [3-bromo-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]imino-dimethyl-oxo-λ6-sulfane is CS(C)(=O)=Nc1cc(Br)cc(Oc2ccc(C(F)(F)F)nc2)c1.
What is the InChIKey of [3-bromo-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is HSDGNOXSEXACSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N2O2S/c1-23(2,21)20-10-5-9(15)6-12(7-10)22-11-3-4-13(19-8-11)14(16,17)18/h3-8H,1-2H3.
What are the key properties of [3-bromo-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]imino-dimethyl-oxo-λ6-sulfane?
[3-bromo-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 409.23 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 177186049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).