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

C13H10BrClFNOS — CID 81201986

IUPAC3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-chloroaniline
SMILESNc1ccc(Cl)c(S(=O)Cc2cc(Br)ccc2F)c1
InChIInChI=1S/C13H10BrClFNOS/c14-9-1-4-12(16)8(5-9)7-19(18)13-6-10(17)2-3-11(13)15/h1-6H,7,17H2
InChIKeyYXITYCCNWJBQPF-UHFFFAOYSA-N
MW362.65 g/mol
LogP4.13
Rot. Bonds3

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

3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-chloroaniline (PubChem CID 81201986) has the molecular formula C13H10BrClFNOS and a molecular weight of 362.65 g/mol. Its IUPAC name is 3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-chloroaniline.

Molecular Properties

Compound Name3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-chloroaniline
PubChem CID81201986
Molecular FormulaC13H10BrClFNOS
Molecular Weight362.65 g/mol
Exact Mass360.93
IUPAC Name3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-chloroaniline
SMILESNc1ccc(Cl)c(S(=O)Cc2cc(Br)ccc2F)c1
InChIInChI=1S/C13H10BrClFNOS/c14-9-1-4-12(16)8(5-9)7-19(18)13-6-10(17)2-3-11(13)15/h1-6H,7,17H2
InChIKeyYXITYCCNWJBQPF-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

4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-chloroaniline
CID 81181640
4-chloro-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 103051963
4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-fluoroaniline
CID 81191662
4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655124
4-chloro-3-[(3,5-difluorophenyl)methylsulfinyl]aniline
CID 105411637
4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 114862881
2-[(2,5-dichlorophenyl)sulfinylmethyl]-5-fluoroaniline
CID 64769008
2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline
CID 81207464
5-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655098
4-bromo-2-[(3-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 102864649
(5-bromo-2-fluorophenyl)methyl 5-amino-2-chlorobenzoate
CID 61321831
3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80549285

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-chloroaniline?
The IUPAC name of 3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-chloroaniline (CID 81201986) is 3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-chloroaniline.
What is the SMILES notation for 3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-chloroaniline?
The canonical SMILES for 3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-chloroaniline is Nc1ccc(Cl)c(S(=O)Cc2cc(Br)ccc2F)c1.
What is the InChIKey of 3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-chloroaniline?
The InChIKey is YXITYCCNWJBQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNOS/c14-9-1-4-12(16)8(5-9)7-19(18)13-6-10(17)2-3-11(13)15/h1-6H,7,17H2.
What are the key properties of 3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-chloroaniline?
3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-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 3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-chloroaniline is sourced from PubChem (CID 81201986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).