3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline

C13H10BrF2NOS — CID 81181942

IUPAC3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline
SMILESNc1cc(F)cc(S(=O)Cc2ccc(F)cc2Br)c1
InChIInChI=1S/C13H10BrF2NOS/c14-13-5-9(15)2-1-8(13)7-19(18)12-4-10(16)3-11(17)6-12/h1-6H,7,17H2
InChIKeyUOBTZOTVAPDARN-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.62
Rot. Bonds3

About 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline

3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline (PubChem CID 81181942) has the molecular formula C13H10BrF2NOS and a molecular weight of 346.20 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline
PubChem CID81181942
Molecular FormulaC13H10BrF2NOS
Molecular Weight346.20 g/mol
Exact Mass344.96
IUPAC Name3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline
SMILESNc1cc(F)cc(S(=O)Cc2ccc(F)cc2Br)c1
InChIInChI=1S/C13H10BrF2NOS/c14-13-5-9(15)2-1-8(13)7-19(18)12-4-10(16)3-11(17)6-12/h1-6H,7,17H2
InChIKeyUOBTZOTVAPDARN-UHFFFAOYSA-N
XLogP3.62
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.62
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

2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene
CID 64715851
4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190576
3-[(2-chlorophenyl)methylsulfinyl]-5-fluoroaniline
CID 81182107
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81191015
4-[(2-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid
CID 60709209
3-bromo-4-[(2,5-difluorophenyl)sulfinylmethyl]aniline
CID 61289437
3-[(4-chloro-2-nitrophenyl)methylsulfinyl]-5-fluoroaniline
CID 81185367
3-[(4-bromothiophen-2-yl)methylsulfinyl]-5-fluoroaniline
CID 81182188
2-[(4-bromophenyl)sulfinylmethyl]-5-fluoroaniline
CID 64770378
2-[(2-bromo-4-fluorophenyl)methylsulfinyl]-3-chloroaniline
CID 81185478
4-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3,5-difluoroaniline
CID 102619654
[2-[(4-bromophenyl)sulfinylmethyl]-4-fluorophenyl]methanamine
CID 81328246

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline?
The IUPAC name of 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline (CID 81181942) is 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline?
The canonical SMILES for 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline is Nc1cc(F)cc(S(=O)Cc2ccc(F)cc2Br)c1.
What is the InChIKey of 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline?
The InChIKey is UOBTZOTVAPDARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NOS/c14-13-5-9(15)2-1-8(13)7-19(18)12-4-10(16)3-11(17)6-12/h1-6H,7,17H2.
What are the key properties of 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline?
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline has a molecular weight of 346.20 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline is sourced from PubChem (CID 81181942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).