[4-bromo-3-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C12H11BrF3NO3S — CID 81449740

IUPAC[4-bromo-3-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1ccc(Br)c(C(F)(F)F)c1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H11BrF3NO3S/c13-10-2-1-8(7-9(10)12(14,15)16)11(18)17-3-5-21(19,20)6-4-17/h1-2,7H,3-6H2
InChIKeyNLPDJUOBPRFUFK-UHFFFAOYSA-N
MW386.19 g/mol
LogP2.34
Rot. Bonds1

About [4-bromo-3-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[4-bromo-3-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 81449740) has the molecular formula C12H11BrF3NO3S and a molecular weight of 386.19 g/mol. Its IUPAC name is [4-bromo-3-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[4-bromo-3-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID81449740
Molecular FormulaC12H11BrF3NO3S
Molecular Weight386.19 g/mol
Exact Mass384.96
IUPAC Name[4-bromo-3-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1ccc(Br)c(C(F)(F)F)c1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H11BrF3NO3S/c13-10-2-1-8(7-9(10)12(14,15)16)11(18)17-3-5-21(19,20)6-4-17/h1-2,7H,3-6H2
InChIKeyNLPDJUOBPRFUFK-UHFFFAOYSA-N
XLogP2.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.19
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
CID 81425967
(3-bromo-4-fluorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103707270
(3-bromo-4-methylphenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 79458140
1-[4-bromo-3-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile
CID 81449510
(3,4-difluorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 110721410
[4-bromo-3-(trifluoromethyl)phenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103800392
(2-bromo-4-pyridinyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103755134
[3-bromo-4-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone
CID 176508144
[4-bromo-3-(trifluoromethyl)phenyl]-(3-chloro-4-methylpiperidin-1-yl)methanone
CID 102961808
2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anthracene-9,10-dione
CID 169240438
(1,1-dioxo-1,4-thiazinan-4-yl)-(3-hydroxy-4-iodophenyl)methanone
CID 113434754
(1,1-dioxo-1,4-thiazinan-4-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103955999

Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [4-bromo-3-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 81449740) is [4-bromo-3-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [4-bromo-3-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [4-bromo-3-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is O=C(c1ccc(Br)c(C(F)(F)F)c1)N1CCS(=O)(=O)CC1.
What is the InChIKey of [4-bromo-3-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is NLPDJUOBPRFUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO3S/c13-10-2-1-8(7-9(10)12(14,15)16)11(18)17-3-5-21(19,20)6-4-17/h1-2,7H,3-6H2.
What are the key properties of [4-bromo-3-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[4-bromo-3-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 386.19 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 81449740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).