4-chloro-3-[(3,5-difluorophenyl)methylsulfinyl]aniline

C13H10ClF2NOS — CID 105411637

IUPAC4-chloro-3-[(3,5-difluorophenyl)methylsulfinyl]aniline
SMILESNc1ccc(Cl)c(S(=O)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C13H10ClF2NOS/c14-12-2-1-11(17)6-13(12)19(18)7-8-3-9(15)5-10(16)4-8/h1-6H,7,17H2
InChIKeyKRIXSPJQWNLQEF-UHFFFAOYSA-N
MW301.75 g/mol
LogP3.51
Rot. Bonds3

About 4-chloro-3-[(3,5-difluorophenyl)methylsulfinyl]aniline

4-chloro-3-[(3,5-difluorophenyl)methylsulfinyl]aniline (PubChem CID 105411637) has the molecular formula C13H10ClF2NOS and a molecular weight of 301.75 g/mol. Its IUPAC name is 4-chloro-3-[(3,5-difluorophenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[(3,5-difluorophenyl)methylsulfinyl]aniline
PubChem CID105411637
Molecular FormulaC13H10ClF2NOS
Molecular Weight301.75 g/mol
Exact Mass301.01
IUPAC Name4-chloro-3-[(3,5-difluorophenyl)methylsulfinyl]aniline
SMILESNc1ccc(Cl)c(S(=O)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C13H10ClF2NOS/c14-12-2-1-11(17)6-13(12)19(18)7-8-3-9(15)5-10(16)4-8/h1-6H,7,17H2
InChIKeyKRIXSPJQWNLQEF-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-chloro-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 103051963
4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655124
3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-chloroaniline
CID 81201986
4-chloro-3-[(2,4,6-trimethylphenyl)methylsulfinyl]aniline
CID 81201855
3-bromo-4-[(3-bromo-5-fluorophenyl)methylsulfinyl]aniline
CID 82841129
4-chloro-3-(pyridin-2-ylmethylsulfinyl)aniline
CID 81201349
4-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline
CID 115981212
3-[(2-chloro-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81184033
4-[(5-amino-2-chlorophenyl)sulfinylmethyl]-3-chlorobenzamide
CID 102670797
4-[(3-bromo-5-fluorophenyl)methylsulfinyl]-2-chloroaniline
CID 81202024
4-[(3,4-dichlorophenyl)methylsulfinyl]-3-methylaniline
CID 81192754
2-[(2,5-dichlorophenyl)sulfinylmethyl]-5-fluoroaniline
CID 64769008

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3,5-difluorophenyl)methylsulfinyl]aniline?
The IUPAC name of 4-chloro-3-[(3,5-difluorophenyl)methylsulfinyl]aniline (CID 105411637) is 4-chloro-3-[(3,5-difluorophenyl)methylsulfinyl]aniline.
What is the SMILES notation for 4-chloro-3-[(3,5-difluorophenyl)methylsulfinyl]aniline?
The canonical SMILES for 4-chloro-3-[(3,5-difluorophenyl)methylsulfinyl]aniline is Nc1ccc(Cl)c(S(=O)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of 4-chloro-3-[(3,5-difluorophenyl)methylsulfinyl]aniline?
The InChIKey is KRIXSPJQWNLQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2NOS/c14-12-2-1-11(17)6-13(12)19(18)7-8-3-9(15)5-10(16)4-8/h1-6H,7,17H2.
What are the key properties of 4-chloro-3-[(3,5-difluorophenyl)methylsulfinyl]aniline?
4-chloro-3-[(3,5-difluorophenyl)methylsulfinyl]aniline 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 4-chloro-3-[(3,5-difluorophenyl)methylsulfinyl]aniline is sourced from PubChem (CID 105411637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).