2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine

C13H8BrF4NS — CID 60639194

IUPAC2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESFc1cc(Br)ccc1CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H8BrF4NS/c14-10-3-1-8(11(15)5-10)7-20-12-4-2-9(6-19-12)13(16,17)18/h1-6H,7H2
InChIKeyQPHHFRDABSCBSE-UHFFFAOYSA-N
MW366.18 g/mol
LogP5.29
Rot. Bonds3

About 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine (PubChem CID 60639194) has the molecular formula C13H8BrF4NS and a molecular weight of 366.18 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
PubChem CID60639194
Molecular FormulaC13H8BrF4NS
Molecular Weight366.18 g/mol
Exact Mass364.95
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESFc1cc(Br)ccc1CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H8BrF4NS/c14-10-3-1-8(11(15)5-10)7-20-12-4-2-9(6-19-12)13(16,17)18/h1-6H,7H2
InChIKeyQPHHFRDABSCBSE-UHFFFAOYSA-N
XLogP5.29
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.18
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine with MolForge

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

Launch Full Analysis

Related Compounds

2-[(2-bromophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 60632029
6-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide
CID 7759664
2-(4-bromo-2-fluorophenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethanol
CID 105089225
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine
CID 47095311
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61301260
1-[(4-bromo-2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 55354194
2-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)pyridine
CID 60639178
2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-5-fluoroaniline
CID 64770211
4-bromo-2-fluoro-1-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 55027326
5-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thiophene-2-carboxylic acid
CID 80724856
2-(4-bromo-2-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 65148068
2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]pyridine
CID 29048275

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine (CID 60639194) is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine is Fc1cc(Br)ccc1CSc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The InChIKey is QPHHFRDABSCBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF4NS/c14-10-3-1-8(11(15)5-10)7-20-12-4-2-9(6-19-12)13(16,17)18/h1-6H,7H2.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine has a molecular weight of 366.18 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 60639194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).