2-[(2-bromo-4-fluorophenyl)methylsulfinyl]-3-chloroaniline

C13H10BrClFNOS — CID 81185478

IUPAC2-[(2-bromo-4-fluorophenyl)methylsulfinyl]-3-chloroaniline
SMILESNc1cccc(Cl)c1S(=O)Cc1ccc(F)cc1Br
InChIInChI=1S/C13H10BrClFNOS/c14-10-6-9(16)5-4-8(10)7-19(18)13-11(15)2-1-3-12(13)17/h1-6H,7,17H2
InChIKeyYBNDBRCJQFQIKP-UHFFFAOYSA-N
MW362.65 g/mol
LogP4.13
Rot. Bonds3

About 2-[(2-bromo-4-fluorophenyl)methylsulfinyl]-3-chloroaniline

2-[(2-bromo-4-fluorophenyl)methylsulfinyl]-3-chloroaniline (PubChem CID 81185478) has the molecular formula C13H10BrClFNOS and a molecular weight of 362.65 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)methylsulfinyl]-3-chloroaniline.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)methylsulfinyl]-3-chloroaniline
PubChem CID81185478
Molecular FormulaC13H10BrClFNOS
Molecular Weight362.65 g/mol
Exact Mass360.93
IUPAC Name2-[(2-bromo-4-fluorophenyl)methylsulfinyl]-3-chloroaniline
SMILESNc1cccc(Cl)c1S(=O)Cc1ccc(F)cc1Br
InChIInChI=1S/C13H10BrClFNOS/c14-10-6-9(16)5-4-8(10)7-19(18)13-11(15)2-1-3-12(13)17/h1-6H,7,17H2
InChIKeyYBNDBRCJQFQIKP-UHFFFAOYSA-N
XLogP4.13
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.65
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-[(2-chlorophenyl)methylsulfinyl]aniline
CID 81185714
2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline
CID 81186245
4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190576
3-chloro-2-[(5-fluoro-3-pyridinyl)methylsulfinyl]aniline
CID 114084878
2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene
CID 64715851
3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]aniline
CID 81185133
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline
CID 81181942
4-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3,5-difluoroaniline
CID 102619654
3-chloro-2-[(3-chloro-4-pyridinyl)methylsulfinyl]aniline
CID 81184112
2-[(3-chloro-2-fluorophenyl)methylsulfinyl]-5-fluoroaniline
CID 102864583
2-[(2,6-dichlorophenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909421
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81191015

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenyl)methylsulfinyl]-3-chloroaniline?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)methylsulfinyl]-3-chloroaniline (CID 81185478) is 2-[(2-bromo-4-fluorophenyl)methylsulfinyl]-3-chloroaniline.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)methylsulfinyl]-3-chloroaniline?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)methylsulfinyl]-3-chloroaniline is Nc1cccc(Cl)c1S(=O)Cc1ccc(F)cc1Br.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)methylsulfinyl]-3-chloroaniline?
The InChIKey is YBNDBRCJQFQIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNOS/c14-10-6-9(16)5-4-8(10)7-19(18)13-11(15)2-1-3-12(13)17/h1-6H,7,17H2.
What are the key properties of 2-[(2-bromo-4-fluorophenyl)methylsulfinyl]-3-chloroaniline?
2-[(2-bromo-4-fluorophenyl)methylsulfinyl]-3-chloroaniline has a molecular weight of 362.65 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-fluorophenyl)methylsulfinyl]-3-chloroaniline is sourced from PubChem (CID 81185478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).