6-[(2-amino-4-chloro-3-fluorophenyl)disulfanyl]-3-chloro-2-fluoroaniline

C12H8Cl2F2N2S2 — CID 154878879

IUPAC6-[(2-amino-4-chloro-3-fluorophenyl)disulfanyl]-3-chloro-2-fluoroaniline
SMILESNc1c(SSc2ccc(Cl)c(F)c2N)ccc(Cl)c1F
InChIInChI=1S/C12H8Cl2F2N2S2/c13-5-1-3-7(11(17)9(5)15)19-20-8-4-2-6(14)10(16)12(8)18/h1-4H,17-18H2
InChIKeyNQOUMHBIICXXQH-UHFFFAOYSA-N
MW353.25 g/mol
LogP5.24
Rot. Bonds3

About 6-[(2-amino-4-chloro-3-fluorophenyl)disulfanyl]-3-chloro-2-fluoroaniline

6-[(2-amino-4-chloro-3-fluorophenyl)disulfanyl]-3-chloro-2-fluoroaniline (PubChem CID 154878879) has the molecular formula C12H8Cl2F2N2S2 and a molecular weight of 353.25 g/mol. Its IUPAC name is 6-[(2-amino-4-chloro-3-fluorophenyl)disulfanyl]-3-chloro-2-fluoroaniline.

Molecular Properties

Compound Name6-[(2-amino-4-chloro-3-fluorophenyl)disulfanyl]-3-chloro-2-fluoroaniline
PubChem CID154878879
Molecular FormulaC12H8Cl2F2N2S2
Molecular Weight353.25 g/mol
Exact Mass351.95
IUPAC Name6-[(2-amino-4-chloro-3-fluorophenyl)disulfanyl]-3-chloro-2-fluoroaniline
SMILESNc1c(SSc2ccc(Cl)c(F)c2N)ccc(Cl)c1F
InChIInChI=1S/C12H8Cl2F2N2S2/c13-5-1-3-7(11(17)9(5)15)19-20-8-4-2-6(14)10(16)12(8)18/h1-4H,17-18H2
InChIKeyNQOUMHBIICXXQH-UHFFFAOYSA-N
XLogP5.24
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.25
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-4-chloro-3-fluorophenyl)disulfanyl]-3-chloro-2-fluoroaniline?
The IUPAC name of 6-[(2-amino-4-chloro-3-fluorophenyl)disulfanyl]-3-chloro-2-fluoroaniline (CID 154878879) is 6-[(2-amino-4-chloro-3-fluorophenyl)disulfanyl]-3-chloro-2-fluoroaniline.
What is the SMILES notation for 6-[(2-amino-4-chloro-3-fluorophenyl)disulfanyl]-3-chloro-2-fluoroaniline?
The canonical SMILES for 6-[(2-amino-4-chloro-3-fluorophenyl)disulfanyl]-3-chloro-2-fluoroaniline is Nc1c(SSc2ccc(Cl)c(F)c2N)ccc(Cl)c1F.
What is the InChIKey of 6-[(2-amino-4-chloro-3-fluorophenyl)disulfanyl]-3-chloro-2-fluoroaniline?
The InChIKey is NQOUMHBIICXXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F2N2S2/c13-5-1-3-7(11(17)9(5)15)19-20-8-4-2-6(14)10(16)12(8)18/h1-4H,17-18H2.
What are the key properties of 6-[(2-amino-4-chloro-3-fluorophenyl)disulfanyl]-3-chloro-2-fluoroaniline?
6-[(2-amino-4-chloro-3-fluorophenyl)disulfanyl]-3-chloro-2-fluoroaniline has a molecular weight of 353.25 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-4-chloro-3-fluorophenyl)disulfanyl]-3-chloro-2-fluoroaniline is sourced from PubChem (CID 154878879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).