4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline

C12H9Cl2FN2S — CID 116519558

IUPAC4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline
SMILESNc1ccc(SCc2cnc(Cl)cc2Cl)c(F)c1
InChIInChI=1S/C12H9Cl2FN2S/c13-9-4-12(14)17-5-7(9)6-18-11-2-1-8(16)3-10(11)15/h1-5H,6,16H2
InChIKeyOYIICDKECVTBHR-UHFFFAOYSA-N
MW303.19 g/mol
LogP4.40
Rot. Bonds3

About 4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline

4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline (PubChem CID 116519558) has the molecular formula C12H9Cl2FN2S and a molecular weight of 303.19 g/mol. Its IUPAC name is 4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline
PubChem CID116519558
Molecular FormulaC12H9Cl2FN2S
Molecular Weight303.19 g/mol
Exact Mass301.98
IUPAC Name4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline
SMILESNc1ccc(SCc2cnc(Cl)cc2Cl)c(F)c1
InChIInChI=1S/C12H9Cl2FN2S/c13-9-4-12(14)17-5-7(9)6-18-11-2-1-8(16)3-10(11)15/h1-5H,6,16H2
InChIKeyOYIICDKECVTBHR-UHFFFAOYSA-N
XLogP4.40
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]aniline
CID 116519589
4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303504
4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303356
2,4-dichloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]pyridine
CID 116519604
3-chloro-4-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline
CID 103054963
3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 43303385
4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 114930393
4-(2-aminoethylsulfanyl)-3-fluoroaniline
CID 61320399
5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 116518727
3-fluoro-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)aniline
CID 43303777
3-fluoro-4-(1,3-thiazol-4-ylmethylsulfanyl)aniline
CID 43303709
4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-fluoroaniline
CID 43303490

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline?
The IUPAC name of 4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline (CID 116519558) is 4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline?
The canonical SMILES for 4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline is Nc1ccc(SCc2cnc(Cl)cc2Cl)c(F)c1.
What is the InChIKey of 4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline?
The InChIKey is OYIICDKECVTBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2FN2S/c13-9-4-12(14)17-5-7(9)6-18-11-2-1-8(16)3-10(11)15/h1-5H,6,16H2.
What are the key properties of 4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline?
4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline has a molecular weight of 303.19 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline is sourced from PubChem (CID 116519558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).