4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline

C13H10Cl2FNOS — CID 112655124

IUPAC4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
SMILESNc1ccc(Cl)c(S(=O)Cc2cccc(F)c2Cl)c1
InChIInChI=1S/C13H10Cl2FNOS/c14-10-5-4-9(17)6-12(10)19(18)7-8-2-1-3-11(16)13(8)15/h1-6H,7,17H2
InChIKeyAKWQBWOKXMPTAA-UHFFFAOYSA-N
MW318.20 g/mol
LogP4.02
Rot. Bonds3

About 4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline

4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline (PubChem CID 112655124) has the molecular formula C13H10Cl2FNOS and a molecular weight of 318.20 g/mol. Its IUPAC name is 4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
PubChem CID112655124
Molecular FormulaC13H10Cl2FNOS
Molecular Weight318.20 g/mol
Exact Mass316.98
IUPAC Name4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
SMILESNc1ccc(Cl)c(S(=O)Cc2cccc(F)c2Cl)c1
InChIInChI=1S/C13H10Cl2FNOS/c14-10-5-4-9(17)6-12(10)19(18)7-8-2-1-3-11(16)13(8)15/h1-6H,7,17H2
InChIKeyAKWQBWOKXMPTAA-UHFFFAOYSA-N
XLogP4.02
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 54.02
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-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655093
3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-chloroaniline
CID 81201986
5-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655098
4-chloro-3-[(3,5-difluorophenyl)methylsulfinyl]aniline
CID 105411637
3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935229
2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 115984133
2-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluoroaniline
CID 63330990
3-[(2-chloro-6-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81191010
2-[(3-chloro-2-fluorophenyl)methylsulfinyl]-5-fluoroaniline
CID 102864583
1-chloro-2-fluoro-3-[(2-fluorophenyl)sulfinylmethyl]benzene
CID 102862309
2-[(2,5-dichlorophenyl)sulfinylmethyl]-5-fluoroaniline
CID 64769008

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline?
The IUPAC name of 4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline (CID 112655124) is 4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline.
What is the SMILES notation for 4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline?
The canonical SMILES for 4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline is Nc1ccc(Cl)c(S(=O)Cc2cccc(F)c2Cl)c1.
What is the InChIKey of 4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline?
The InChIKey is AKWQBWOKXMPTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FNOS/c14-10-5-4-9(17)6-12(10)19(18)7-8-2-1-3-11(16)13(8)15/h1-6H,7,17H2.
What are the key properties of 4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline?
4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline has a molecular weight of 318.20 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline is sourced from PubChem (CID 112655124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).