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

C13H10BrF2NOS — CID 81191662

IUPAC4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-fluoroaniline
SMILESNc1ccc(S(=O)Cc2cc(Br)ccc2F)c(F)c1
InChIInChI=1S/C13H10BrF2NOS/c14-9-1-3-11(15)8(5-9)7-19(18)13-4-2-10(17)6-12(13)16/h1-6H,7,17H2
InChIKeyVCVMGBMYZBEDAN-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.62
Rot. Bonds3

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

4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-fluoroaniline (PubChem CID 81191662) has the molecular formula C13H10BrF2NOS and a molecular weight of 346.20 g/mol. Its IUPAC name is 4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-fluoroaniline
PubChem CID81191662
Molecular FormulaC13H10BrF2NOS
Molecular Weight346.20 g/mol
Exact Mass344.96
IUPAC Name4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-fluoroaniline
SMILESNc1ccc(S(=O)Cc2cc(Br)ccc2F)c(F)c1
InChIInChI=1S/C13H10BrF2NOS/c14-9-1-3-11(15)8(5-9)7-19(18)13-4-2-10(17)6-12(13)16/h1-6H,7,17H2
InChIKeyVCVMGBMYZBEDAN-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

4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-chloroaniline
CID 81181640
3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-chloroaniline
CID 81201986
5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline
CID 81186079
2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline
CID 81207464
3-bromo-4-[(2,5-difluorophenyl)sulfinylmethyl]aniline
CID 61289437
4-chloro-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 103051963
3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80549285
5-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655098
4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 114862881
4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline
CID 81192692
4-[(2-chloro-4-nitrophenyl)methylsulfinyl]-3-fluoroaniline
CID 81184668
2-(4-amino-2-fluorophenyl)sulfinyl-N-(3-bromophenyl)acetamide
CID 81184638

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-fluoroaniline?
The IUPAC name of 4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-fluoroaniline (CID 81191662) is 4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-fluoroaniline?
The canonical SMILES for 4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-fluoroaniline is Nc1ccc(S(=O)Cc2cc(Br)ccc2F)c(F)c1.
What is the InChIKey of 4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-fluoroaniline?
The InChIKey is VCVMGBMYZBEDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NOS/c14-9-1-3-11(15)8(5-9)7-19(18)13-4-2-10(17)6-12(13)16/h1-6H,7,17H2.
What are the key properties of 4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-fluoroaniline?
4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-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 4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-fluoroaniline is sourced from PubChem (CID 81191662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).