2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile

C13H9BrF3N3S — CID 78966036

IUPAC2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCN(Cc1cc(Br)cs1)c1nc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C13H9BrF3N3S/c1-20(6-10-4-9(14)7-21-10)12-8(5-18)2-3-11(19-12)13(15,16)17/h2-4,7H,6H2,1H3
InChIKeyOAOCPQKTERNPLP-UHFFFAOYSA-N
MW376.20 g/mol
LogP4.43
Rot. Bonds3

About 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 78966036) has the molecular formula C13H9BrF3N3S and a molecular weight of 376.20 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID78966036
Molecular FormulaC13H9BrF3N3S
Molecular Weight376.20 g/mol
Exact Mass374.97
IUPAC Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCN(Cc1cc(Br)cs1)c1nc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C13H9BrF3N3S/c1-20(6-10-4-9(14)7-21-10)12-8(5-18)2-3-11(19-12)13(15,16)17/h2-4,7H,6H2,1H3
InChIKeyOAOCPQKTERNPLP-UHFFFAOYSA-N
XLogP4.43
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 78966036) is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile is CN(Cc1cc(Br)cs1)c1nc(C(F)(F)F)ccc1C#N.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is OAOCPQKTERNPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N3S/c1-20(6-10-4-9(14)7-21-10)12-8(5-18)2-3-11(19-12)13(15,16)17/h2-4,7H,6H2,1H3.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 376.20 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 78966036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).