3-bromo-N-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine

C14H12BrF3N2O2S — CID 135335667

IUPAC3-bromo-N-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(CNc2ncccc2Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H12BrF3N2O2S/c1-23(21,22)10-5-4-9(11(7-10)14(16,17)18)8-20-13-12(15)3-2-6-19-13/h2-7H,8H2,1H3,(H,19,20)
InChIKeyLAFOXNFSHSMBJV-UHFFFAOYSA-N
MW409.23 g/mol
LogP3.88
Rot. Bonds4

About 3-bromo-N-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine

3-bromo-N-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine (PubChem CID 135335667) has the molecular formula C14H12BrF3N2O2S and a molecular weight of 409.23 g/mol. Its IUPAC name is 3-bromo-N-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
PubChem CID135335667
Molecular FormulaC14H12BrF3N2O2S
Molecular Weight409.23 g/mol
Exact Mass407.98
IUPAC Name3-bromo-N-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(CNc2ncccc2Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H12BrF3N2O2S/c1-23(21,22)10-5-4-9(11(7-10)14(16,17)18)8-20-13-12(15)3-2-6-19-13/h2-7H,8H2,1H3,(H,19,20)
InChIKeyLAFOXNFSHSMBJV-UHFFFAOYSA-N
XLogP3.88
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The IUPAC name of 3-bromo-N-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine (CID 135335667) is 3-bromo-N-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine.
What is the SMILES notation for 3-bromo-N-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The canonical SMILES for 3-bromo-N-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine is CS(=O)(=O)c1ccc(CNc2ncccc2Br)c(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-N-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The InChIKey is LAFOXNFSHSMBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N2O2S/c1-23(21,22)10-5-4-9(11(7-10)14(16,17)18)8-20-13-12(15)3-2-6-19-13/h2-7H,8H2,1H3,(H,19,20).
What are the key properties of 3-bromo-N-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
3-bromo-N-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine has a molecular weight of 409.23 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine is sourced from PubChem (CID 135335667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).