N-(6-bromo-5-methoxy-2-pyridinyl)-1,1,1-trifluoro-N-methylmethanesulfonamide

C8H8BrF3N2O3S — CID 57312102

IUPACN-(6-bromo-5-methoxy-2-pyridinyl)-1,1,1-trifluoro-N-methylmethanesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)C(F)(F)F)nc1Br
InChIInChI=1S/C8H8BrF3N2O3S/c1-14(18(15,16)8(10,11)12)6-4-3-5(17-2)7(9)13-6/h3-4H,1-2H3
InChIKeyMCYIFPXNEDLPHM-UHFFFAOYSA-N
MW349.13 g/mol
LogP2.14
Rot. Bonds3

About N-(6-bromo-5-methoxy-2-pyridinyl)-1,1,1-trifluoro-N-methylmethanesulfonamide

N-(6-bromo-5-methoxy-2-pyridinyl)-1,1,1-trifluoro-N-methylmethanesulfonamide (PubChem CID 57312102) has the molecular formula C8H8BrF3N2O3S and a molecular weight of 349.13 g/mol. Its IUPAC name is N-(6-bromo-5-methoxy-2-pyridinyl)-1,1,1-trifluoro-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-(6-bromo-5-methoxy-2-pyridinyl)-1,1,1-trifluoro-N-methylmethanesulfonamide
PubChem CID57312102
Molecular FormulaC8H8BrF3N2O3S
Molecular Weight349.13 g/mol
Exact Mass347.94
IUPAC NameN-(6-bromo-5-methoxy-2-pyridinyl)-1,1,1-trifluoro-N-methylmethanesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)C(F)(F)F)nc1Br
InChIInChI=1S/C8H8BrF3N2O3S/c1-14(18(15,16)8(10,11)12)6-4-3-5(17-2)7(9)13-6/h3-4H,1-2H3
InChIKeyMCYIFPXNEDLPHM-UHFFFAOYSA-N
XLogP2.14
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.13
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-Amino-6-bromo-3-methoxypyridine
CID 57562906
2-Bromo-3-methoxy-6-trifluoroacetamidopyridine
CID 21584418
N'-(6-bromo-5-methoxy-2-pyridinyl)-2,2,2-trifluoroethanimidamide;diazene
CID 141903698
[6-Bromo-5-(2,4-difluorophenoxy)-2-pyridinyl]imino-dimethyl-oxo-lambda6-sulfane
CID 146323069
[1-[6-Methyl-5-(trifluoromethoxy)-2-pyridinyl]azetidin-3-yl] methanesulfonate
CID 156118658
3-methoxy-N,N-dimethyl-6-(trifluoromethyl)pyridin-2-amine
CID 174536812
6-Bromo-5-fluoro-3-methoxypyridin-2-amine
CID 177776681
6-Bromo-2-(4,4-difluoropiperidin-1-yl)-3-methoxypyridine
CID 178495260
2-[[6-bromo-2-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]oxy]-N,N-dimethylethanamine
CID 178584787
2-[[6-Bromo-2-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]oxymethoxy]ethyl-trimethylsilane
CID 178584856
2-[[6-bromo-2-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]oxy]-N-methylethanamine
CID 178584888
6-Bromo-2-(4,4-difluoropiperidin-1-yl)-3-(2-methoxyethoxy)pyridine
CID 178584922

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-5-methoxy-2-pyridinyl)-1,1,1-trifluoro-N-methylmethanesulfonamide?
The IUPAC name of N-(6-bromo-5-methoxy-2-pyridinyl)-1,1,1-trifluoro-N-methylmethanesulfonamide (CID 57312102) is N-(6-bromo-5-methoxy-2-pyridinyl)-1,1,1-trifluoro-N-methylmethanesulfonamide.
What is the SMILES notation for N-(6-bromo-5-methoxy-2-pyridinyl)-1,1,1-trifluoro-N-methylmethanesulfonamide?
The canonical SMILES for N-(6-bromo-5-methoxy-2-pyridinyl)-1,1,1-trifluoro-N-methylmethanesulfonamide is COc1ccc(N(C)S(=O)(=O)C(F)(F)F)nc1Br.
What is the InChIKey of N-(6-bromo-5-methoxy-2-pyridinyl)-1,1,1-trifluoro-N-methylmethanesulfonamide?
The InChIKey is MCYIFPXNEDLPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2O3S/c1-14(18(15,16)8(10,11)12)6-4-3-5(17-2)7(9)13-6/h3-4H,1-2H3.
What are the key properties of N-(6-bromo-5-methoxy-2-pyridinyl)-1,1,1-trifluoro-N-methylmethanesulfonamide?
N-(6-bromo-5-methoxy-2-pyridinyl)-1,1,1-trifluoro-N-methylmethanesulfonamide has a molecular weight of 349.13 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-5-methoxy-2-pyridinyl)-1,1,1-trifluoro-N-methylmethanesulfonamide is sourced from PubChem (CID 57312102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).