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

C13H10Cl2FNO2S — CID 81187314

IUPAC4-[(3,4-dichlorophenyl)methylsulfonyl]-2-fluoroaniline
SMILESNc1ccc(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C13H10Cl2FNO2S/c14-10-3-1-8(5-11(10)15)7-20(18,19)9-2-4-13(17)12(16)6-9/h1-6H,7,17H2
InChIKeyBNHNQRUFPPMPKC-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.69
Rot. Bonds3

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

4-[(3,4-dichlorophenyl)methylsulfonyl]-2-fluoroaniline (PubChem CID 81187314) has the molecular formula C13H10Cl2FNO2S and a molecular weight of 334.20 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methylsulfonyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methylsulfonyl]-2-fluoroaniline
PubChem CID81187314
Molecular FormulaC13H10Cl2FNO2S
Molecular Weight334.20 g/mol
Exact Mass332.98
IUPAC Name4-[(3,4-dichlorophenyl)methylsulfonyl]-2-fluoroaniline
SMILESNc1ccc(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C13H10Cl2FNO2S/c14-10-3-1-8(5-11(10)15)7-20(18,19)9-2-4-13(17)12(16)6-9/h1-6H,7,17H2
InChIKeyBNHNQRUFPPMPKC-UHFFFAOYSA-N
XLogP3.69
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline
CID 103042395
4-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylaniline
CID 81181425
2-chloro-5-[(4-fluorophenyl)sulfonylmethyl]aniline
CID 43444225
4-[(3-bromophenyl)methylsulfonyl]-2-fluoroaniline
CID 81187894
4-chloro-2-[(3,4-dichlorophenyl)sulfonylmethyl]aniline
CID 79582724
4-(benzenesulfonylmethyl)-1,2-dichlorobenzene
CID 10968615
4-[(1-ethylpyrazol-4-yl)methylsulfonyl]-2-fluoroaniline
CID 81190766
4-[(4-amino-3-chlorophenyl)sulfonylmethyl]phenol
CID 81201929
4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190837
4-[(4-chloro-3-fluorophenyl)methylsulfonyl]-3,5-difluoroaniline
CID 107885871
5-[(3-bromophenyl)sulfonylmethyl]-2-chloroaniline
CID 62805338
4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid
CID 107881342

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfonyl]-2-fluoroaniline?
The IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfonyl]-2-fluoroaniline (CID 81187314) is 4-[(3,4-dichlorophenyl)methylsulfonyl]-2-fluoroaniline.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methylsulfonyl]-2-fluoroaniline?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methylsulfonyl]-2-fluoroaniline is Nc1ccc(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1F.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methylsulfonyl]-2-fluoroaniline?
The InChIKey is BNHNQRUFPPMPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FNO2S/c14-10-3-1-8(5-11(10)15)7-20(18,19)9-2-4-13(17)12(16)6-9/h1-6H,7,17H2.
What are the key properties of 4-[(3,4-dichlorophenyl)methylsulfonyl]-2-fluoroaniline?
4-[(3,4-dichlorophenyl)methylsulfonyl]-2-fluoroaniline has a molecular weight of 334.20 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methylsulfonyl]-2-fluoroaniline is sourced from PubChem (CID 81187314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).