4-[(3,4-dichlorophenyl)methylsulfanyl]-3,5-difluoroaniline

C13H9Cl2F2NS — CID 63462164

IUPAC4-[(3,4-dichlorophenyl)methylsulfanyl]-3,5-difluoroaniline
SMILESNc1cc(F)c(SCc2ccc(Cl)c(Cl)c2)c(F)c1
InChIInChI=1S/C13H9Cl2F2NS/c14-9-2-1-7(3-10(9)15)6-19-13-11(16)4-8(18)5-12(13)17/h1-5H,6,18H2
InChIKeyUJWNTGGOXGFMJQ-UHFFFAOYSA-N
MW320.19 g/mol
LogP5.15
Rot. Bonds3

About 4-[(3,4-dichlorophenyl)methylsulfanyl]-3,5-difluoroaniline

4-[(3,4-dichlorophenyl)methylsulfanyl]-3,5-difluoroaniline (PubChem CID 63462164) has the molecular formula C13H9Cl2F2NS and a molecular weight of 320.19 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methylsulfanyl]-3,5-difluoroaniline.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methylsulfanyl]-3,5-difluoroaniline
PubChem CID63462164
Molecular FormulaC13H9Cl2F2NS
Molecular Weight320.19 g/mol
Exact Mass318.98
IUPAC Name4-[(3,4-dichlorophenyl)methylsulfanyl]-3,5-difluoroaniline
SMILESNc1cc(F)c(SCc2ccc(Cl)c(Cl)c2)c(F)c1
InChIInChI=1S/C13H9Cl2F2NS/c14-9-2-1-7(3-10(9)15)6-19-13-11(16)4-8(18)5-12(13)17/h1-5H,6,18H2
InChIKeyUJWNTGGOXGFMJQ-UHFFFAOYSA-N
XLogP5.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.19
LogP ≤ 55.15
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-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303504
3,5-difluoro-4-(quinolin-6-ylmethylsulfanyl)aniline
CID 61359856
3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile
CID 61360205
3,5-difluoro-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline
CID 82878022
3,5-difluoro-4-(quinolin-2-ylmethylsulfanyl)aniline
CID 61359855
5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107881834
4-chloro-3-fluoroaniline
CID 2736511
2-chloro-4-[(4-chlorophenyl)sulfanylmethyl]-1-fluorobenzene
CID 91657109
2-[(3,4-dichlorophenyl)methylsulfanyl]-6-methylaniline
CID 79146565
4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzenecarboximidamide
CID 114790509
1-[4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorophenyl]-N-methylmethanamine
CID 114792404
2-bromo-4-[(2,5-dichlorophenyl)sulfanylmethyl]-1-fluorobenzene
CID 55193000

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfanyl]-3,5-difluoroaniline?
The IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfanyl]-3,5-difluoroaniline (CID 63462164) is 4-[(3,4-dichlorophenyl)methylsulfanyl]-3,5-difluoroaniline.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methylsulfanyl]-3,5-difluoroaniline?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methylsulfanyl]-3,5-difluoroaniline is Nc1cc(F)c(SCc2ccc(Cl)c(Cl)c2)c(F)c1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methylsulfanyl]-3,5-difluoroaniline?
The InChIKey is UJWNTGGOXGFMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F2NS/c14-9-2-1-7(3-10(9)15)6-19-13-11(16)4-8(18)5-12(13)17/h1-5H,6,18H2.
What are the key properties of 4-[(3,4-dichlorophenyl)methylsulfanyl]-3,5-difluoroaniline?
4-[(3,4-dichlorophenyl)methylsulfanyl]-3,5-difluoroaniline has a molecular weight of 320.19 g/mol, XLogP of 5.15, 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)methylsulfanyl]-3,5-difluoroaniline is sourced from PubChem (CID 63462164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).