[3-bromo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methanamine

C13H10BrF3N2S — CID 82809594

IUPAC[3-bromo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methanamine
SMILESNCc1ccc(Sc2ccc(C(F)(F)F)cn2)c(Br)c1
InChIInChI=1S/C13H10BrF3N2S/c14-10-5-8(6-18)1-3-11(10)20-12-4-2-9(7-19-12)13(15,16)17/h1-5,7H,6,18H2
InChIKeyBKNOMKLBFGKGEC-UHFFFAOYSA-N
MW363.20 g/mol
LogP4.47
Rot. Bonds3

About [3-bromo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methanamine

[3-bromo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methanamine (PubChem CID 82809594) has the molecular formula C13H10BrF3N2S and a molecular weight of 363.20 g/mol. Its IUPAC name is [3-bromo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methanamine
PubChem CID82809594
Molecular FormulaC13H10BrF3N2S
Molecular Weight363.20 g/mol
Exact Mass361.97
IUPAC Name[3-bromo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methanamine
SMILESNCc1ccc(Sc2ccc(C(F)(F)F)cn2)c(Br)c1
InChIInChI=1S/C13H10BrF3N2S/c14-10-5-8(6-18)1-3-11(10)20-12-4-2-9(7-19-12)13(15,16)17/h1-5,7H,6,18H2
InChIKeyBKNOMKLBFGKGEC-UHFFFAOYSA-N
XLogP4.47
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-bromo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methanamine?
The IUPAC name of [3-bromo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methanamine (CID 82809594) is [3-bromo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methanamine.
What is the SMILES notation for [3-bromo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methanamine?
The canonical SMILES for [3-bromo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methanamine is NCc1ccc(Sc2ccc(C(F)(F)F)cn2)c(Br)c1.
What is the InChIKey of [3-bromo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methanamine?
The InChIKey is BKNOMKLBFGKGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2S/c14-10-5-8(6-18)1-3-11(10)20-12-4-2-9(7-19-12)13(15,16)17/h1-5,7H,6,18H2.
What are the key properties of [3-bromo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methanamine?
[3-bromo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methanamine has a molecular weight of 363.20 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methanamine is sourced from PubChem (CID 82809594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).