4-bromo-2-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline

C13H10BrFN2O3S — CID 115981647

IUPAC4-bromo-2-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline
SMILESNc1ccc(Br)cc1S(=O)Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10BrFN2O3S/c14-9-1-2-12(16)13(5-9)21(20)7-8-3-10(15)6-11(4-8)17(18)19/h1-6H,7,16H2
InChIKeyXSQHQQDACLMKRT-UHFFFAOYSA-N
MW373.20 g/mol
LogP3.39
Rot. Bonds4

About 4-bromo-2-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline

4-bromo-2-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline (PubChem CID 115981647) has the molecular formula C13H10BrFN2O3S and a molecular weight of 373.20 g/mol. Its IUPAC name is 4-bromo-2-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline
PubChem CID115981647
Molecular FormulaC13H10BrFN2O3S
Molecular Weight373.20 g/mol
Exact Mass371.96
IUPAC Name4-bromo-2-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline
SMILESNc1ccc(Br)cc1S(=O)Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10BrFN2O3S/c14-9-1-2-12(16)13(5-9)21(20)7-8-3-10(15)6-11(4-8)17(18)19/h1-6H,7,16H2
InChIKeyXSQHQQDACLMKRT-UHFFFAOYSA-N
XLogP3.39
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline
CID 115981212
2-[(3-bromo-5-fluorophenyl)methylsulfinyl]-4-fluoroaniline
CID 81183920
4-bromo-2-[(3,4-dimethylphenyl)methylsulfinyl]aniline
CID 81206757
2-[(3-bromophenyl)methylsulfinyl]-4-fluoroaniline
CID 81183845
5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 115980452
4-bromo-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81206517
4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 114862881
5-bromo-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile
CID 115980595
4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline
CID 81206744
3-bromo-4-[(3-bromo-5-fluorophenyl)methylsulfinyl]aniline
CID 82841129
4-bromo-2-[(3-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 102864649
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline?
The IUPAC name of 4-bromo-2-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline (CID 115981647) is 4-bromo-2-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline.
What is the SMILES notation for 4-bromo-2-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline?
The canonical SMILES for 4-bromo-2-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline is Nc1ccc(Br)cc1S(=O)Cc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-2-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline?
The InChIKey is XSQHQQDACLMKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O3S/c14-9-1-2-12(16)13(5-9)21(20)7-8-3-10(15)6-11(4-8)17(18)19/h1-6H,7,16H2.
What are the key properties of 4-bromo-2-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline?
4-bromo-2-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline has a molecular weight of 373.20 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline is sourced from PubChem (CID 115981647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).