2-(4-bromophenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone

C19H16BrF3N2O2S — CID 4018399

IUPAC2-(4-bromophenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone
SMILESO=C(COc1ccc(Br)cc1)N1CCCS/C1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16BrF3N2O2S/c20-14-5-7-16(8-6-14)27-12-17(26)25-9-2-10-28-18(25)24-15-4-1-3-13(11-15)19(21,22)23/h1,3-8,11H,2,9-10,12H2/b24-18-
InChIKeyOIQQXCYNJDFFNV-MOHJPFBDSA-N
MW473.31 g/mol
LogP5.50
Rot. Bonds4

About 2-(4-bromophenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone

2-(4-bromophenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone (PubChem CID 4018399) has the molecular formula C19H16BrF3N2O2S and a molecular weight of 473.31 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone
PubChem CID4018399
Molecular FormulaC19H16BrF3N2O2S
Molecular Weight473.31 g/mol
Exact Mass472.01
IUPAC Name2-(4-bromophenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone
SMILESO=C(COc1ccc(Br)cc1)N1CCCS/C1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16BrF3N2O2S/c20-14-5-7-16(8-6-14)27-12-17(26)25-9-2-10-28-18(25)24-15-4-1-3-13(11-15)19(21,22)23/h1,3-8,11H,2,9-10,12H2/b24-18-
InChIKeyOIQQXCYNJDFFNV-MOHJPFBDSA-N
XLogP5.50
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.31
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzoylphenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone
CID 5137010
2-(4-bromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1177163
N-(4-bromophenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3619455
N-(4-ethoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3283926
2-(2-benzylphenoxy)-1-(2-phenylimino-1,3-thiazinan-3-yl)ethanone
CID 7948461
1-[4-[2-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 8746600
N-(4-hexoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 4125017
2-(4-bromophenoxy)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 730148
(3Z)-3-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 6175992
4-[[2-(4-bromophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639192
2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126247714
(6R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 40842008

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone?
The IUPAC name of 2-(4-bromophenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone (CID 4018399) is 2-(4-bromophenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone?
The canonical SMILES for 2-(4-bromophenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone is O=C(COc1ccc(Br)cc1)N1CCCS/C1=N\c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(4-bromophenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone?
The InChIKey is OIQQXCYNJDFFNV-MOHJPFBDSA-N. The full InChI is InChI=1S/C19H16BrF3N2O2S/c20-14-5-7-16(8-6-14)27-12-17(26)25-9-2-10-28-18(25)24-15-4-1-3-13(11-15)19(21,22)23/h1,3-8,11H,2,9-10,12H2/b24-18-.
What are the key properties of 2-(4-bromophenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone?
2-(4-bromophenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone has a molecular weight of 473.31 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone is sourced from PubChem (CID 4018399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).