5-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-fluoroaniline

C12H6Cl2F4N2S — CID 14517537

IUPAC5-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-fluoroaniline
SMILESNc1cc(Cl)c(Sc2ncc(C(F)(F)F)cc2Cl)cc1F
InChIInChI=1S/C12H6Cl2F4N2S/c13-6-2-9(19)8(15)3-10(6)21-11-7(14)1-5(4-20-11)12(16,17)18/h1-4H,19H2
InChIKeyAOGLSQOPVKCUPQ-UHFFFAOYSA-N
MW357.16 g/mol
LogP5.28
Rot. Bonds2

About 5-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-fluoroaniline

5-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-fluoroaniline (PubChem CID 14517537) has the molecular formula C12H6Cl2F4N2S and a molecular weight of 357.16 g/mol. Its IUPAC name is 5-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-fluoroaniline.

Molecular Properties

Compound Name5-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-fluoroaniline
PubChem CID14517537
Molecular FormulaC12H6Cl2F4N2S
Molecular Weight357.16 g/mol
Exact Mass355.96
IUPAC Name5-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-fluoroaniline
SMILESNc1cc(Cl)c(Sc2ncc(C(F)(F)F)cc2Cl)cc1F
InChIInChI=1S/C12H6Cl2F4N2S/c13-6-2-9(19)8(15)3-10(6)21-11-7(14)1-5(4-20-11)12(16,17)18/h1-4H,19H2
InChIKeyAOGLSQOPVKCUPQ-UHFFFAOYSA-N
XLogP5.28
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.16
LogP ≤ 55.28
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 5-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-fluoroaniline?
The IUPAC name of 5-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-fluoroaniline (CID 14517537) is 5-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-fluoroaniline.
What is the SMILES notation for 5-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-fluoroaniline?
The canonical SMILES for 5-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-fluoroaniline is Nc1cc(Cl)c(Sc2ncc(C(F)(F)F)cc2Cl)cc1F.
What is the InChIKey of 5-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-fluoroaniline?
The InChIKey is AOGLSQOPVKCUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2F4N2S/c13-6-2-9(19)8(15)3-10(6)21-11-7(14)1-5(4-20-11)12(16,17)18/h1-4H,19H2.
What are the key properties of 5-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-fluoroaniline?
5-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-fluoroaniline has a molecular weight of 357.16 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-fluoroaniline is sourced from PubChem (CID 14517537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).