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

C14H11BrClF2NOS — CID 79524669

IUPAC4-bromo-2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
SMILESNc1ccc(Br)cc1SCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C14H11BrClF2NOS/c15-9-1-3-11(19)13(6-9)21-7-8-5-10(16)2-4-12(8)20-14(17)18/h1-6,14H,7,19H2
InChIKeyJYIYTLAWMVIFGO-UHFFFAOYSA-N
MW394.67 g/mol
LogP5.58
Rot. Bonds5

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

4-bromo-2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline (PubChem CID 79524669) has the molecular formula C14H11BrClF2NOS and a molecular weight of 394.67 g/mol. Its IUPAC name is 4-bromo-2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
PubChem CID79524669
Molecular FormulaC14H11BrClF2NOS
Molecular Weight394.67 g/mol
Exact Mass392.94
IUPAC Name4-bromo-2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
SMILESNc1ccc(Br)cc1SCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C14H11BrClF2NOS/c15-9-1-3-11(19)13(6-9)21-7-8-5-10(16)2-4-12(8)20-14(17)18/h1-6,14H,7,19H2
InChIKeyJYIYTLAWMVIFGO-UHFFFAOYSA-N
XLogP5.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.67
LogP ≤ 55.58
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

3-bromo-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
CID 82838735
2-chloro-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
CID 79130546
4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline
CID 113471038
4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79533025
4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79527710
4-chloro-2-(difluoromethoxy)aniline
CID 19439738
4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 79527794
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-4-chloroaniline
CID 114381720
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline
CID 103046816
4-bromo-2-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline
CID 79533944
2-[(2-chlorophenyl)methylsulfanyl]-4-(difluoromethoxy)-5-fluoroaniline
CID 103288221
2-[(3-bromophenyl)methylsulfanyl]-4-chloroaniline
CID 79527806

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline?
The IUPAC name of 4-bromo-2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline (CID 79524669) is 4-bromo-2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline.
What is the SMILES notation for 4-bromo-2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline?
The canonical SMILES for 4-bromo-2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline is Nc1ccc(Br)cc1SCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 4-bromo-2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline?
The InChIKey is JYIYTLAWMVIFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClF2NOS/c15-9-1-3-11(19)13(6-9)21-7-8-5-10(16)2-4-12(8)20-14(17)18/h1-6,14H,7,19H2.
What are the key properties of 4-bromo-2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline?
4-bromo-2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline has a molecular weight of 394.67 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline is sourced from PubChem (CID 79524669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).