[3-bromo-4-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone

C12H11BrF3NOS — CID 176508144

IUPAC[3-bromo-4-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1ccc(C(F)(F)F)c(Br)c1)N1CCSCC1
InChIInChI=1S/C12H11BrF3NOS/c13-10-7-8(1-2-9(10)12(14,15)16)11(18)17-3-5-19-6-4-17/h1-2,7H,3-6H2
InChIKeyZGAHMNPBBPLMRB-UHFFFAOYSA-N
MW354.19 g/mol
LogP3.66
Rot. Bonds1

About [3-bromo-4-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone

[3-bromo-4-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone (PubChem CID 176508144) has the molecular formula C12H11BrF3NOS and a molecular weight of 354.19 g/mol. Its IUPAC name is [3-bromo-4-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-bromo-4-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone
PubChem CID176508144
Molecular FormulaC12H11BrF3NOS
Molecular Weight354.19 g/mol
Exact Mass352.97
IUPAC Name[3-bromo-4-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1ccc(C(F)(F)F)c(Br)c1)N1CCSCC1
InChIInChI=1S/C12H11BrF3NOS/c13-10-7-8(1-2-9(10)12(14,15)16)11(18)17-3-5-19-6-4-17/h1-2,7H,3-6H2
InChIKeyZGAHMNPBBPLMRB-UHFFFAOYSA-N
XLogP3.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

thiomorpholin-4-yl-[4-(trifluoromethyl)phenyl]methanone
CID 146080386
(3-aminopyrrolidin-1-yl)-[3-bromo-4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 176508133
[4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
CID 81425967
(4-bromo-3-chlorophenyl)-thiomorpholin-4-ylmethanone
CID 80979556
[4-bromo-3-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 81449740
(4-bromo-3-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone
CID 113342626
[5-chloro-2-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone
CID 146035488
tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
CID 176508171
[3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
CID 138911089
1-[4-bromo-3-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile
CID 81449510
[4-bromo-3-(trifluoromethyl)phenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103800392
5-(piperazine-1-carbonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 54171274

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [3-bromo-4-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone (CID 176508144) is [3-bromo-4-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [3-bromo-4-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [3-bromo-4-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone is O=C(c1ccc(C(F)(F)F)c(Br)c1)N1CCSCC1.
What is the InChIKey of [3-bromo-4-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone?
The InChIKey is ZGAHMNPBBPLMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NOS/c13-10-7-8(1-2-9(10)12(14,15)16)11(18)17-3-5-19-6-4-17/h1-2,7H,3-6H2.
What are the key properties of [3-bromo-4-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone?
[3-bromo-4-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone has a molecular weight of 354.19 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 176508144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).