2-[(2-bromophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine

C13H9BrF3NS — CID 60632029

IUPAC2-[(2-bromophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(SCc2ccccc2Br)nc1
InChIInChI=1S/C13H9BrF3NS/c14-11-4-2-1-3-9(11)8-19-12-6-5-10(7-18-12)13(15,16)17/h1-7H,8H2
InChIKeyUIGZMSWWCCURKS-UHFFFAOYSA-N
MW348.19 g/mol
LogP5.16
Rot. Bonds3

About 2-[(2-bromophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine

2-[(2-bromophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine (PubChem CID 60632029) has the molecular formula C13H9BrF3NS and a molecular weight of 348.19 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
PubChem CID60632029
Molecular FormulaC13H9BrF3NS
Molecular Weight348.19 g/mol
Exact Mass346.96
IUPAC Name2-[(2-bromophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(SCc2ccccc2Br)nc1
InChIInChI=1S/C13H9BrF3NS/c14-11-4-2-1-3-9(11)8-19-12-6-5-10(7-18-12)13(15,16)17/h1-7H,8H2
InChIKeyUIGZMSWWCCURKS-UHFFFAOYSA-N
XLogP5.16
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.19
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 60639194
6-[(2-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 61299156
1-bromo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 86225102
2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]pyridine
CID 29048275
N-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]pyridin-2-amine
CID 79239135
2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3,4-thiadiazole
CID 80607482
5-bromo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine
CID 66319385
5-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thiophene-2-carboxylic acid
CID 80724856
2-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)pyridine
CID 60639178
4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-amine
CID 43082813
N-benzyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine
CID 62576697
2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]aniline
CID 43366312

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[(2-bromophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine (CID 60632029) is 2-[(2-bromophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[(2-bromophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[(2-bromophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine is FC(F)(F)c1ccc(SCc2ccccc2Br)nc1.
What is the InChIKey of 2-[(2-bromophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The InChIKey is UIGZMSWWCCURKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NS/c14-11-4-2-1-3-9(11)8-19-12-6-5-10(7-18-12)13(15,16)17/h1-7H,8H2.
What are the key properties of 2-[(2-bromophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
2-[(2-bromophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine has a molecular weight of 348.19 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 60632029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).