4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline

C12H10BrFN2S — CID 104798047

IUPAC4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline
SMILESNc1ccc(SCc2cncc(Br)c2)cc1F
InChIInChI=1S/C12H10BrFN2S/c13-9-3-8(5-16-6-9)7-17-10-1-2-12(15)11(14)4-10/h1-6H,7,15H2
InChIKeyUPTVGQDWJFPBOQ-UHFFFAOYSA-N
MW313.20 g/mol
LogP3.86
Rot. Bonds3

About 4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline

4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline (PubChem CID 104798047) has the molecular formula C12H10BrFN2S and a molecular weight of 313.20 g/mol. Its IUPAC name is 4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline
PubChem CID104798047
Molecular FormulaC12H10BrFN2S
Molecular Weight313.20 g/mol
Exact Mass311.97
IUPAC Name4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline
SMILESNc1ccc(SCc2cncc(Br)c2)cc1F
InChIInChI=1S/C12H10BrFN2S/c13-9-3-8(5-16-6-9)7-17-10-1-2-12(15)11(14)4-10/h1-6H,7,15H2
InChIKeyUPTVGQDWJFPBOQ-UHFFFAOYSA-N
XLogP3.86
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline
CID 102881469
4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline
CID 104797912
[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine
CID 113455924
5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 113454064
3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine
CID 115609057
4-[(3,4-difluorophenyl)methylsulfanyl]-2-fluoroaniline
CID 82918266
2-[(5-bromo-3-pyridinyl)methylsulfanyl]pyridin-3-amine
CID 104797919
2-[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]acetic acid
CID 113454056
2-[(5-bromo-3-pyridinyl)methylsulfanyl]-5-methylaniline
CID 104797930
2-fluoro-4-(1,2-oxazol-5-ylmethylsulfanyl)aniline
CID 79140828
3-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methylaniline
CID 104798043
2-fluoro-4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline
CID 79129345

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline?
The IUPAC name of 4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline (CID 104798047) is 4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline.
What is the SMILES notation for 4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline?
The canonical SMILES for 4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline is Nc1ccc(SCc2cncc(Br)c2)cc1F.
What is the InChIKey of 4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline?
The InChIKey is UPTVGQDWJFPBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2S/c13-9-3-8(5-16-6-9)7-17-10-1-2-12(15)11(14)4-10/h1-6H,7,15H2.
What are the key properties of 4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline?
4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline has a molecular weight of 313.20 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline is sourced from PubChem (CID 104798047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).