2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline

C15H15BrFNO2S — CID 79128352

IUPAC2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
SMILESCOc1cc(CSc2cc(F)ccc2N)c(OC)cc1Br
InChIInChI=1S/C15H15BrFNO2S/c1-19-13-7-11(16)14(20-2)5-9(13)8-21-15-6-10(17)3-4-12(15)18/h3-7H,8,18H2,1-2H3
InChIKeyOSNVGIHSUVHIRH-UHFFFAOYSA-N
MW372.26 g/mol
LogP4.48
Rot. Bonds5

About 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline

2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline (PubChem CID 79128352) has the molecular formula C15H15BrFNO2S and a molecular weight of 372.26 g/mol. Its IUPAC name is 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
PubChem CID79128352
Molecular FormulaC15H15BrFNO2S
Molecular Weight372.26 g/mol
Exact Mass371.00
IUPAC Name2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
SMILESCOc1cc(CSc2cc(F)ccc2N)c(OC)cc1Br
InChIInChI=1S/C15H15BrFNO2S/c1-19-13-7-11(16)14(20-2)5-9(13)8-21-15-6-10(17)3-4-12(15)18/h3-7H,8,18H2,1-2H3
InChIKeyOSNVGIHSUVHIRH-UHFFFAOYSA-N
XLogP4.48
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 43249092
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79148966
4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79527710
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methylaniline
CID 79142232
4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 79148342
2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79143702
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-fluoroaniline
CID 79128335
5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 79147816
2-[(4-fluorophenyl)methylsulfanyl]-4-methoxyaniline
CID 79519098
2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79149364
4-[(2-amino-5-fluorophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765890
6-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]pyridin-3-amine
CID 43301201

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline?
The IUPAC name of 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline (CID 79128352) is 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline?
The canonical SMILES for 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline is COc1cc(CSc2cc(F)ccc2N)c(OC)cc1Br.
What is the InChIKey of 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline?
The InChIKey is OSNVGIHSUVHIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO2S/c1-19-13-7-11(16)14(20-2)5-9(13)8-21-15-6-10(17)3-4-12(15)18/h3-7H,8,18H2,1-2H3.
What are the key properties of 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline?
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline has a molecular weight of 372.26 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline is sourced from PubChem (CID 79128352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).