2-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)pyridine

C14H11BrF3NOS — CID 60639178

IUPAC2-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(SCCOc2cccc(Br)c2)nc1
InChIInChI=1S/C14H11BrF3NOS/c15-11-2-1-3-12(8-11)20-6-7-21-13-5-4-10(9-19-13)14(16,17)18/h1-5,8-9H,6-7H2
InChIKeyOECGOUZVRSBMEG-UHFFFAOYSA-N
MW378.21 g/mol
LogP5.03
Rot. Bonds5

About 2-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)pyridine

2-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)pyridine (PubChem CID 60639178) has the molecular formula C14H11BrF3NOS and a molecular weight of 378.21 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)pyridine
PubChem CID60639178
Molecular FormulaC14H11BrF3NOS
Molecular Weight378.21 g/mol
Exact Mass376.97
IUPAC Name2-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(SCCOc2cccc(Br)c2)nc1
InChIInChI=1S/C14H11BrF3NOS/c15-11-2-1-3-12(8-11)20-6-7-21-13-5-4-10(9-19-13)14(16,17)18/h1-5,8-9H,6-7H2
InChIKeyOECGOUZVRSBMEG-UHFFFAOYSA-N
XLogP5.03
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.21
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]aniline
CID 43366312
2-[2-(3-bromophenoxy)ethylsulfanyl]pyrimidine
CID 2086774
2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]ethanol
CID 61075891
3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 78761364
2-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(trifluoromethyl)pyridine
CID 60593352
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 60639194
phenyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonate
CID 55410300
2-[2-(3-bromophenoxy)ethylsulfanyl]naphthalene
CID 60623877
1-bromo-3-(10,10,10-trifluorodecoxy)benzene
CID 151626696
1-bromo-3-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethoxy]benzene
CID 102722643
3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanal
CID 14347987
2-[(2-bromophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 60632029

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)pyridine (CID 60639178) is 2-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)pyridine is FC(F)(F)c1ccc(SCCOc2cccc(Br)c2)nc1.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)pyridine?
The InChIKey is OECGOUZVRSBMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NOS/c15-11-2-1-3-12(8-11)20-6-7-21-13-5-4-10(9-19-13)14(16,17)18/h1-5,8-9H,6-7H2.
What are the key properties of 2-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)pyridine?
2-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)pyridine has a molecular weight of 378.21 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 60639178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).