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

C14H11BrClF2NOS — CID 82838735

IUPAC3-bromo-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2cc(Cl)ccc2OC(F)F)c(Br)c1
InChIInChI=1S/C14H11BrClF2NOS/c15-11-6-10(19)2-4-13(11)21-7-8-5-9(16)1-3-12(8)20-14(17)18/h1-6,14H,7,19H2
InChIKeyQYVRVSASZPIZMY-UHFFFAOYSA-N
MW394.67 g/mol
LogP5.58
Rot. Bonds5

About 3-bromo-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline

3-bromo-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline (PubChem CID 82838735) has the molecular formula C14H11BrClF2NOS and a molecular weight of 394.67 g/mol. Its IUPAC name is 3-bromo-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
PubChem CID82838735
Molecular FormulaC14H11BrClF2NOS
Molecular Weight394.67 g/mol
Exact Mass392.94
IUPAC Name3-bromo-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2cc(Cl)ccc2OC(F)F)c(Br)c1
InChIInChI=1S/C14H11BrClF2NOS/c15-11-6-10(19)2-4-13(11)21-7-8-5-9(16)1-3-12(8)20-14(17)18/h1-6,14H,7,19H2
InChIKeyQYVRVSASZPIZMY-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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline?
The IUPAC name of 3-bromo-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline (CID 82838735) is 3-bromo-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline.
What is the SMILES notation for 3-bromo-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline?
The canonical SMILES for 3-bromo-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline is Nc1ccc(SCc2cc(Cl)ccc2OC(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline?
The InChIKey is QYVRVSASZPIZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClF2NOS/c15-11-6-10(19)2-4-13(11)21-7-8-5-9(16)1-3-12(8)20-14(17)18/h1-6,14H,7,19H2.
What are the key properties of 3-bromo-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline?
3-bromo-4-[[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 3-bromo-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline is sourced from PubChem (CID 82838735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).