2-[(4-bromophenyl)sulfinylmethyl]-5-fluoroaniline

C13H11BrFNOS — CID 64770378

IUPAC2-[(4-bromophenyl)sulfinylmethyl]-5-fluoroaniline
SMILESNc1cc(F)ccc1CS(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H11BrFNOS/c14-10-2-5-12(6-3-10)18(17)8-9-1-4-11(15)7-13(9)16/h1-7H,8,16H2
InChIKeyGJRBPVVHVLOWDG-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.48
Rot. Bonds3

About 2-[(4-bromophenyl)sulfinylmethyl]-5-fluoroaniline

2-[(4-bromophenyl)sulfinylmethyl]-5-fluoroaniline (PubChem CID 64770378) has the molecular formula C13H11BrFNOS and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfinylmethyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfinylmethyl]-5-fluoroaniline
PubChem CID64770378
Molecular FormulaC13H11BrFNOS
Molecular Weight328.21 g/mol
Exact Mass326.97
IUPAC Name2-[(4-bromophenyl)sulfinylmethyl]-5-fluoroaniline
SMILESNc1cc(F)ccc1CS(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H11BrFNOS/c14-10-2-5-12(6-3-10)18(17)8-9-1-4-11(15)7-13(9)16/h1-7H,8,16H2
InChIKeyGJRBPVVHVLOWDG-UHFFFAOYSA-N
XLogP3.48
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.48
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-[(4-bromophenyl)sulfinylmethyl]-4-fluorophenyl]methanamine
CID 81328246
5-bromo-2-[(4-chlorophenyl)sulfinylmethyl]aniline
CID 114382351
2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene
CID 64715851
4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190576
(2-amino-4-fluorophenyl)methanesulfinic acid
CID 174464385
2-[(2,5-dichlorophenyl)sulfinylmethyl]-5-fluoroaniline
CID 64769008
[4-fluoro-2-[(4-fluorophenyl)sulfinylmethyl]phenyl]methanamine
CID 81328809
2-[(3-bromophenyl)sulfinylmethyl]-4-fluoroaniline
CID 62804254
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline
CID 81181942
5-bromo-2-[(2-chloro-4-fluorophenyl)methylsulfinyl]aniline
CID 81185186
4-[(4-bromophenyl)methylsulfinyl]aniline
CID 61368304
2-bromo-5-[(4-fluorophenyl)sulfinylmethyl]aniline
CID 113335459

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfinylmethyl]-5-fluoroaniline?
The IUPAC name of 2-[(4-bromophenyl)sulfinylmethyl]-5-fluoroaniline (CID 64770378) is 2-[(4-bromophenyl)sulfinylmethyl]-5-fluoroaniline.
What is the SMILES notation for 2-[(4-bromophenyl)sulfinylmethyl]-5-fluoroaniline?
The canonical SMILES for 2-[(4-bromophenyl)sulfinylmethyl]-5-fluoroaniline is Nc1cc(F)ccc1CS(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfinylmethyl]-5-fluoroaniline?
The InChIKey is GJRBPVVHVLOWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNOS/c14-10-2-5-12(6-3-10)18(17)8-9-1-4-11(15)7-13(9)16/h1-7H,8,16H2.
What are the key properties of 2-[(4-bromophenyl)sulfinylmethyl]-5-fluoroaniline?
2-[(4-bromophenyl)sulfinylmethyl]-5-fluoroaniline has a molecular weight of 328.21 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfinylmethyl]-5-fluoroaniline is sourced from PubChem (CID 64770378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).