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

C13H10BrFN2O2S — CID 79533886

IUPAC4-bromo-2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline
SMILESNc1ccc(Br)cc1SCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10BrFN2O2S/c14-9-1-3-11(16)13(6-9)20-7-8-5-10(15)2-4-12(8)17(18)19/h1-6H,7,16H2
InChIKeyMXYLUNXVVHESAP-UHFFFAOYSA-N
MW357.20 g/mol
LogP4.37
Rot. Bonds4

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

4-bromo-2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline (PubChem CID 79533886) has the molecular formula C13H10BrFN2O2S and a molecular weight of 357.20 g/mol. Its IUPAC name is 4-bromo-2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline
PubChem CID79533886
Molecular FormulaC13H10BrFN2O2S
Molecular Weight357.20 g/mol
Exact Mass355.96
IUPAC Name4-bromo-2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline
SMILESNc1ccc(Br)cc1SCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10BrFN2O2S/c14-9-1-3-11(16)13(6-9)20-7-8-5-10(15)2-4-12(8)17(18)19/h1-6H,7,16H2
InChIKeyMXYLUNXVVHESAP-UHFFFAOYSA-N
XLogP4.37
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 54.37
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'}

Analyze 4-bromo-2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-4-chloroaniline
CID 114381720
2-chloro-4-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline
CID 79150413
2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]phenol
CID 62028196
4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 79524837
4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79533025
1-(4-bromophenyl)-3-(5-fluoro-2-nitrophenyl)propan-2-amine
CID 65018015
N-[(5-bromo-2-fluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 61301011
4-bromo-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 81152423
5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47293778
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-5-chloroaniline
CID 114381678
(1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81357064
4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline
CID 79528493

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline?
The IUPAC name of 4-bromo-2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline (CID 79533886) is 4-bromo-2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-bromo-2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-bromo-2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline is Nc1ccc(Br)cc1SCc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline?
The InChIKey is MXYLUNXVVHESAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2S/c14-9-1-3-11(16)13(6-9)20-7-8-5-10(15)2-4-12(8)17(18)19/h1-6H,7,16H2.
What are the key properties of 4-bromo-2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline?
4-bromo-2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline has a molecular weight of 357.20 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 79533886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).