2-chloro-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline

C14H11Cl2F2NOS — CID 79130546

IUPAC2-chloro-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2cc(Cl)ccc2OC(F)F)cc1Cl
InChIInChI=1S/C14H11Cl2F2NOS/c15-9-1-4-13(20-14(17)18)8(5-9)7-21-10-2-3-12(19)11(16)6-10/h1-6,14H,7,19H2
InChIKeyVIUOXZVLMOVTKG-UHFFFAOYSA-N
MW350.22 g/mol
LogP5.47
Rot. Bonds5

About 2-chloro-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline

2-chloro-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline (PubChem CID 79130546) has the molecular formula C14H11Cl2F2NOS and a molecular weight of 350.22 g/mol. Its IUPAC name is 2-chloro-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
PubChem CID79130546
Molecular FormulaC14H11Cl2F2NOS
Molecular Weight350.22 g/mol
Exact Mass348.99
IUPAC Name2-chloro-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2cc(Cl)ccc2OC(F)F)cc1Cl
InChIInChI=1S/C14H11Cl2F2NOS/c15-9-1-4-13(20-14(17)18)8(5-9)7-21-10-2-3-12(19)11(16)6-10/h1-6,14H,7,19H2
InChIKeyVIUOXZVLMOVTKG-UHFFFAOYSA-N
XLogP5.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.22
LogP ≤ 55.47
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-bromo-2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
CID 79524669
3-bromo-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
CID 82838735
2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79149364
4-chloro-2-(difluoromethoxy)aniline
CID 19439738
3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452056
2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline
CID 114930416
4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
CID 43299193
2-chloro-4-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
CID 114346157
2-[(2-chlorophenyl)methylsulfanyl]-4-(difluoromethoxy)-5-fluoroaniline
CID 103288221
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 43214102
2-chloro-4-[(5-fluoroquinolin-8-yl)methylsulfanyl]aniline
CID 79130214
3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid
CID 64916884

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline?
The IUPAC name of 2-chloro-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline (CID 79130546) is 2-chloro-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline.
What is the SMILES notation for 2-chloro-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline?
The canonical SMILES for 2-chloro-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline is Nc1ccc(SCc2cc(Cl)ccc2OC(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline?
The InChIKey is VIUOXZVLMOVTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F2NOS/c15-9-1-4-13(20-14(17)18)8(5-9)7-21-10-2-3-12(19)11(16)6-10/h1-6,14H,7,19H2.
What are the key properties of 2-chloro-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline?
2-chloro-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline has a molecular weight of 350.22 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline is sourced from PubChem (CID 79130546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).