4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline

C13H10Cl2FNOS — CID 81190837

IUPAC4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline
SMILESNc1ccc(S(=O)Cc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C13H10Cl2FNOS/c14-10-3-1-8(5-11(10)15)7-19(18)9-2-4-13(17)12(16)6-9/h1-6H,7,17H2
InChIKeyQOQWKFWXJWTFID-UHFFFAOYSA-N
MW318.20 g/mol
LogP4.02
Rot. Bonds3

About 4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline

4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline (PubChem CID 81190837) has the molecular formula C13H10Cl2FNOS and a molecular weight of 318.20 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline
PubChem CID81190837
Molecular FormulaC13H10Cl2FNOS
Molecular Weight318.20 g/mol
Exact Mass316.98
IUPAC Name4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline
SMILESNc1ccc(S(=O)Cc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C13H10Cl2FNOS/c14-10-3-1-8(5-11(10)15)7-19(18)9-2-4-13(17)12(16)6-9/h1-6H,7,17H2
InChIKeyQOQWKFWXJWTFID-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

2-chloro-5-[(3,4-difluorophenyl)sulfinylmethyl]aniline
CID 61289028
2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81191175
5-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile
CID 107889584
2-fluoro-4-[(3-nitrophenyl)methylsulfinyl]aniline
CID 81190058
3-[(3,4-dichlorophenyl)methylsulfinyl]aniline
CID 81181088
4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline
CID 82935438
4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-methoxybenzonitrile
CID 106794550
4-benzylsulfinyl-2-chloroaniline
CID 81202131
4-(2,2-difluoroethylsulfinyl)-2-fluoroaniline
CID 81190420
2-chloro-4-[(2-fluorophenyl)methylsulfinyl]aniline
CID 81202034
3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline
CID 81190387
2-[(3,4-dichlorophenyl)methylsulfinyl]pyridin-3-amine
CID 61368096

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline?
The IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline (CID 81190837) is 4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline is Nc1ccc(S(=O)Cc2ccc(Cl)c(Cl)c2)cc1F.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline?
The InChIKey is QOQWKFWXJWTFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FNOS/c14-10-3-1-8(5-11(10)15)7-19(18)9-2-4-13(17)12(16)6-9/h1-6H,7,17H2.
What are the key properties of 4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline?
4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline 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-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline is sourced from PubChem (CID 81190837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).