2-[(3-chloro-2-fluorophenyl)methylsulfinyl]-5-fluoroaniline

C13H10ClF2NOS — CID 102864583

IUPAC2-[(3-chloro-2-fluorophenyl)methylsulfinyl]-5-fluoroaniline
SMILESNc1cc(F)ccc1S(=O)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H10ClF2NOS/c14-10-3-1-2-8(13(10)16)7-19(18)12-5-4-9(15)6-11(12)17/h1-6H,7,17H2
InChIKeyCXDHUQIYSATRAW-UHFFFAOYSA-N
MW301.75 g/mol
LogP3.51
Rot. Bonds3

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

2-[(3-chloro-2-fluorophenyl)methylsulfinyl]-5-fluoroaniline (PubChem CID 102864583) has the molecular formula C13H10ClF2NOS and a molecular weight of 301.75 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methylsulfinyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methylsulfinyl]-5-fluoroaniline
PubChem CID102864583
Molecular FormulaC13H10ClF2NOS
Molecular Weight301.75 g/mol
Exact Mass301.01
IUPAC Name2-[(3-chloro-2-fluorophenyl)methylsulfinyl]-5-fluoroaniline
SMILESNc1cc(F)ccc1S(=O)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H10ClF2NOS/c14-10-3-1-2-8(13(10)16)7-19(18)12-5-4-9(15)6-11(12)17/h1-6H,7,17H2
InChIKeyCXDHUQIYSATRAW-UHFFFAOYSA-N
XLogP3.51
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 53.51
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-bromo-2-[(3-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 102864649
1-chloro-2-fluoro-3-[(2-fluorophenyl)sulfinylmethyl]benzene
CID 102862309
5-bromo-2-[(2-chloro-4-fluorophenyl)methylsulfinyl]aniline
CID 81185186
5-fluoro-2-[(5-fluoro-2-methylphenyl)methylsulfinyl]aniline
CID 105376341
5-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655098
2-[(2,5-dichlorophenyl)sulfinylmethyl]-5-fluoroaniline
CID 64769008
2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline
CID 104795741
4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655124
2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline
CID 81184350
[2-[(2-chlorophenyl)sulfinylmethyl]-5-fluorophenyl]methanamine
CID 81329605
2-[(4-ethylphenyl)methylsulfinyl]-5-fluoroaniline
CID 81186273
5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935211

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methylsulfinyl]-5-fluoroaniline?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methylsulfinyl]-5-fluoroaniline (CID 102864583) is 2-[(3-chloro-2-fluorophenyl)methylsulfinyl]-5-fluoroaniline.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methylsulfinyl]-5-fluoroaniline?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methylsulfinyl]-5-fluoroaniline is Nc1cc(F)ccc1S(=O)Cc1cccc(Cl)c1F.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methylsulfinyl]-5-fluoroaniline?
The InChIKey is CXDHUQIYSATRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2NOS/c14-10-3-1-2-8(13(10)16)7-19(18)12-5-4-9(15)6-11(12)17/h1-6H,7,17H2.
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methylsulfinyl]-5-fluoroaniline?
2-[(3-chloro-2-fluorophenyl)methylsulfinyl]-5-fluoroaniline has a molecular weight of 301.75 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methylsulfinyl]-5-fluoroaniline is sourced from PubChem (CID 102864583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).