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

C13H10BrClFNOS — CID 81202024

IUPAC4-[(3-bromo-5-fluorophenyl)methylsulfinyl]-2-chloroaniline
SMILESNc1ccc(S(=O)Cc2cc(F)cc(Br)c2)cc1Cl
InChIInChI=1S/C13H10BrClFNOS/c14-9-3-8(4-10(16)5-9)7-19(18)11-1-2-13(17)12(15)6-11/h1-6H,7,17H2
InChIKeyJPOYDWVNQBPCFW-UHFFFAOYSA-N
MW362.65 g/mol
LogP4.13
Rot. Bonds3

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

4-[(3-bromo-5-fluorophenyl)methylsulfinyl]-2-chloroaniline (PubChem CID 81202024) has the molecular formula C13H10BrClFNOS and a molecular weight of 362.65 g/mol. Its IUPAC name is 4-[(3-bromo-5-fluorophenyl)methylsulfinyl]-2-chloroaniline.

Molecular Properties

Compound Name4-[(3-bromo-5-fluorophenyl)methylsulfinyl]-2-chloroaniline
PubChem CID81202024
Molecular FormulaC13H10BrClFNOS
Molecular Weight362.65 g/mol
Exact Mass360.93
IUPAC Name4-[(3-bromo-5-fluorophenyl)methylsulfinyl]-2-chloroaniline
SMILESNc1ccc(S(=O)Cc2cc(F)cc(Br)c2)cc1Cl
InChIInChI=1S/C13H10BrClFNOS/c14-9-3-8(4-10(16)5-9)7-19(18)11-1-2-13(17)12(15)6-11/h1-6H,7,17H2
InChIKeyJPOYDWVNQBPCFW-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

2-[(3-bromo-5-fluorophenyl)methylsulfinyl]-4-fluoroaniline
CID 81183920
4-benzylsulfinyl-2-chloroaniline
CID 81202131
2-chloro-4-[(2-fluorophenyl)methylsulfinyl]aniline
CID 81202034
4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190837
4-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-chloroaniline
CID 79706788
3-bromo-4-[(3-bromo-5-fluorophenyl)methylsulfinyl]aniline
CID 82841129
2-chloro-4-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline
CID 81202653
4-chloro-3-[(3,5-difluorophenyl)methylsulfinyl]aniline
CID 105411637
3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-5-fluorobenzonitrile
CID 115477489
2-chloro-5-[(3,4-difluorophenyl)sulfinylmethyl]aniline
CID 61289028
4-[(4-amino-3-chlorophenyl)sulfinylmethyl]-3-fluorobenzamide
CID 81201890
2-bromo-5-[(4-fluorophenyl)sulfinylmethyl]aniline
CID 113335459

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-fluorophenyl)methylsulfinyl]-2-chloroaniline?
The IUPAC name of 4-[(3-bromo-5-fluorophenyl)methylsulfinyl]-2-chloroaniline (CID 81202024) is 4-[(3-bromo-5-fluorophenyl)methylsulfinyl]-2-chloroaniline.
What is the SMILES notation for 4-[(3-bromo-5-fluorophenyl)methylsulfinyl]-2-chloroaniline?
The canonical SMILES for 4-[(3-bromo-5-fluorophenyl)methylsulfinyl]-2-chloroaniline is Nc1ccc(S(=O)Cc2cc(F)cc(Br)c2)cc1Cl.
What is the InChIKey of 4-[(3-bromo-5-fluorophenyl)methylsulfinyl]-2-chloroaniline?
The InChIKey is JPOYDWVNQBPCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNOS/c14-9-3-8(4-10(16)5-9)7-19(18)11-1-2-13(17)12(15)6-11/h1-6H,7,17H2.
What are the key properties of 4-[(3-bromo-5-fluorophenyl)methylsulfinyl]-2-chloroaniline?
4-[(3-bromo-5-fluorophenyl)methylsulfinyl]-2-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 4-[(3-bromo-5-fluorophenyl)methylsulfinyl]-2-chloroaniline is sourced from PubChem (CID 81202024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).