3-bromo-4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline

C14H13BrFNOS — CID 82841653

IUPAC3-bromo-4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(CSc2ccc(N)cc2Br)cc1F
InChIInChI=1S/C14H13BrFNOS/c1-18-13-4-2-9(6-12(13)16)8-19-14-5-3-10(17)7-11(14)15/h2-7H,8,17H2,1H3
InChIKeyJFSAWOLJSWCEPT-UHFFFAOYSA-N
MW342.23 g/mol
LogP4.47
Rot. Bonds4

About 3-bromo-4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline

3-bromo-4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline (PubChem CID 82841653) has the molecular formula C14H13BrFNOS and a molecular weight of 342.23 g/mol. Its IUPAC name is 3-bromo-4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
PubChem CID82841653
Molecular FormulaC14H13BrFNOS
Molecular Weight342.23 g/mol
Exact Mass340.99
IUPAC Name3-bromo-4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(CSc2ccc(N)cc2Br)cc1F
InChIInChI=1S/C14H13BrFNOS/c1-18-13-4-2-9(6-12(13)16)8-19-14-5-3-10(17)7-11(14)15/h2-7H,8,17H2,1H3
InChIKeyJFSAWOLJSWCEPT-UHFFFAOYSA-N
XLogP4.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 54.47
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

4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 43299370
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 79134485
6-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]pyridin-3-amine
CID 43301402
4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822256
3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]aniline
CID 103173254
3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 82841027
4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303504
4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303356
2-bromo-1-fluoro-4-[(2-methoxyphenyl)sulfanylmethyl]benzene
CID 54971139
1-(2-bromo-4-fluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 115829871
4-(ethylsulfanylmethyl)-2-fluoro-1-methoxybenzene
CID 78851396
3-bromo-4-[(5-bromothiophen-3-yl)methylsulfanyl]aniline
CID 82841831

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline?
The IUPAC name of 3-bromo-4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline (CID 82841653) is 3-bromo-4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-bromo-4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline?
The canonical SMILES for 3-bromo-4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline is COc1ccc(CSc2ccc(N)cc2Br)cc1F.
What is the InChIKey of 3-bromo-4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline?
The InChIKey is JFSAWOLJSWCEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNOS/c1-18-13-4-2-9(6-12(13)16)8-19-14-5-3-10(17)7-11(14)15/h2-7H,8,17H2,1H3.
What are the key properties of 3-bromo-4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline?
3-bromo-4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline has a molecular weight of 342.23 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 82841653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).