2-(4-bromophenyl)sulfanyl-5-fluoro-4-propoxyaniline

C15H15BrFNOS — CID 63592470

IUPAC2-(4-bromophenyl)sulfanyl-5-fluoro-4-propoxyaniline
SMILESCCCOc1cc(Sc2ccc(Br)cc2)c(N)cc1F
InChIInChI=1S/C15H15BrFNOS/c1-2-7-19-14-9-15(13(18)8-12(14)17)20-11-5-3-10(16)4-6-11/h3-6,8-9H,2,7,18H2,1H3
InChIKeyQNRSIEAIGVQNHE-UHFFFAOYSA-N
MW356.26 g/mol
LogP5.11
Rot. Bonds5

About 2-(4-bromophenyl)sulfanyl-5-fluoro-4-propoxyaniline

2-(4-bromophenyl)sulfanyl-5-fluoro-4-propoxyaniline (PubChem CID 63592470) has the molecular formula C15H15BrFNOS and a molecular weight of 356.26 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-5-fluoro-4-propoxyaniline.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-5-fluoro-4-propoxyaniline
PubChem CID63592470
Molecular FormulaC15H15BrFNOS
Molecular Weight356.26 g/mol
Exact Mass355.00
IUPAC Name2-(4-bromophenyl)sulfanyl-5-fluoro-4-propoxyaniline
SMILESCCCOc1cc(Sc2ccc(Br)cc2)c(N)cc1F
InChIInChI=1S/C15H15BrFNOS/c1-2-7-19-14-9-15(13(18)8-12(14)17)20-11-5-3-10(16)4-6-11/h3-6,8-9H,2,7,18H2,1H3
InChIKeyQNRSIEAIGVQNHE-UHFFFAOYSA-N
XLogP5.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.26
LogP ≤ 55.11
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-(2,5-dichlorophenyl)sulfanyl-5-fluoro-4-propoxyaniline
CID 63594245
2-(3,4-difluorophenyl)sulfanyl-4-ethoxy-5-fluoroaniline
CID 63593255
2-(5-bromo-2-fluorophenoxy)-5-fluoro-4-propoxyaniline
CID 114671713
5-fluoro-2-(1-methylimidazol-2-yl)sulfanyl-4-propoxyaniline
CID 63594235
5-bromo-2-(4-bromophenyl)sulfanyl-4-fluoroaniline
CID 66109602
5-fluoro-2-(4-fluorophenyl)sulfanyl-4-methoxyaniline
CID 63597738
2-(2-bromophenyl)sulfanyl-4-ethoxy-5-fluoroaniline
CID 55217243
3-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpropane-1,2-diol
CID 79682694
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-ethoxy-5-fluoroaniline
CID 63593075
1-bromo-2,4-difluoro-5-propoxybenzene
CID 125115840
2-(3-bromophenyl)sulfanyl-5-fluoro-4-methoxyaniline
CID 63598097
1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63593287

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-5-fluoro-4-propoxyaniline?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-5-fluoro-4-propoxyaniline (CID 63592470) is 2-(4-bromophenyl)sulfanyl-5-fluoro-4-propoxyaniline.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-5-fluoro-4-propoxyaniline?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-5-fluoro-4-propoxyaniline is CCCOc1cc(Sc2ccc(Br)cc2)c(N)cc1F.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-5-fluoro-4-propoxyaniline?
The InChIKey is QNRSIEAIGVQNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNOS/c1-2-7-19-14-9-15(13(18)8-12(14)17)20-11-5-3-10(16)4-6-11/h3-6,8-9H,2,7,18H2,1H3.
What are the key properties of 2-(4-bromophenyl)sulfanyl-5-fluoro-4-propoxyaniline?
2-(4-bromophenyl)sulfanyl-5-fluoro-4-propoxyaniline has a molecular weight of 356.26 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-5-fluoro-4-propoxyaniline is sourced from PubChem (CID 63592470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).