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

C13H10Cl2FNOS — CID 107889453

IUPAC5-chloro-2-[(4-chloro-3-fluorophenyl)methylsulfinyl]aniline
SMILESNc1cc(Cl)ccc1S(=O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H10Cl2FNOS/c14-9-2-4-13(12(17)6-9)19(18)7-8-1-3-10(15)11(16)5-8/h1-6H,7,17H2
InChIKeyKCOHNFAPTWTXIJ-UHFFFAOYSA-N
MW318.20 g/mol
LogP4.02
Rot. Bonds3

About 5-chloro-2-[(4-chloro-3-fluorophenyl)methylsulfinyl]aniline

5-chloro-2-[(4-chloro-3-fluorophenyl)methylsulfinyl]aniline (PubChem CID 107889453) has the molecular formula C13H10Cl2FNOS and a molecular weight of 318.20 g/mol. Its IUPAC name is 5-chloro-2-[(4-chloro-3-fluorophenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[(4-chloro-3-fluorophenyl)methylsulfinyl]aniline
PubChem CID107889453
Molecular FormulaC13H10Cl2FNOS
Molecular Weight318.20 g/mol
Exact Mass316.98
IUPAC Name5-chloro-2-[(4-chloro-3-fluorophenyl)methylsulfinyl]aniline
SMILESNc1cc(Cl)ccc1S(=O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H10Cl2FNOS/c14-9-2-4-13(12(17)6-9)19(18)7-8-1-3-10(15)11(16)5-8/h1-6H,7,17H2
InChIKeyKCOHNFAPTWTXIJ-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

5-chloro-2-[(4-chlorophenyl)methylsulfinyl]aniline
CID 81175311
5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935211
2-chloro-5-[(3,4-difluorophenyl)sulfinylmethyl]aniline
CID 61289028
2-(2-amino-4-chlorophenyl)sulfinyl-5-chloroaniline
CID 21272515
5-chloro-2-(2,2-difluoroethylsulfinyl)aniline
CID 81175816
4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190837
[4-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluorophenyl]methanamine
CID 81329209
5-chloro-2-propylsulfinylaniline
CID 81175936
2-[(4-ethylphenyl)methylsulfinyl]-5-fluoroaniline
CID 81186273
2-[(2,5-dichlorophenyl)sulfinylmethyl]-5-fluoroaniline
CID 64769008
4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid
CID 107885639
2-(2-amino-4-chlorophenyl)sulfinylacetamide
CID 81176063

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-chloro-3-fluorophenyl)methylsulfinyl]aniline?
The IUPAC name of 5-chloro-2-[(4-chloro-3-fluorophenyl)methylsulfinyl]aniline (CID 107889453) is 5-chloro-2-[(4-chloro-3-fluorophenyl)methylsulfinyl]aniline.
What is the SMILES notation for 5-chloro-2-[(4-chloro-3-fluorophenyl)methylsulfinyl]aniline?
The canonical SMILES for 5-chloro-2-[(4-chloro-3-fluorophenyl)methylsulfinyl]aniline is Nc1cc(Cl)ccc1S(=O)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 5-chloro-2-[(4-chloro-3-fluorophenyl)methylsulfinyl]aniline?
The InChIKey is KCOHNFAPTWTXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FNOS/c14-9-2-4-13(12(17)6-9)19(18)7-8-1-3-10(15)11(16)5-8/h1-6H,7,17H2.
What are the key properties of 5-chloro-2-[(4-chloro-3-fluorophenyl)methylsulfinyl]aniline?
5-chloro-2-[(4-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 5-chloro-2-[(4-chloro-3-fluorophenyl)methylsulfinyl]aniline is sourced from PubChem (CID 107889453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).