4-[(3-chloro-4-pyridinyl)sulfanyl]-3,5-difluoroaniline

C11H7ClF2N2S — CID 79840737

IUPAC4-[(3-chloro-4-pyridinyl)sulfanyl]-3,5-difluoroaniline
SMILESNc1cc(F)c(Sc2ccncc2Cl)c(F)c1
InChIInChI=1S/C11H7ClF2N2S/c12-7-5-16-2-1-10(7)17-11-8(13)3-6(15)4-9(11)14/h1-5H,15H2
InChIKeyPNXSBLJPLDFDTL-UHFFFAOYSA-N
MW272.71 g/mol
LogP3.75
Rot. Bonds2

About 4-[(3-chloro-4-pyridinyl)sulfanyl]-3,5-difluoroaniline

4-[(3-chloro-4-pyridinyl)sulfanyl]-3,5-difluoroaniline (PubChem CID 79840737) has the molecular formula C11H7ClF2N2S and a molecular weight of 272.71 g/mol. Its IUPAC name is 4-[(3-chloro-4-pyridinyl)sulfanyl]-3,5-difluoroaniline.

Molecular Properties

Compound Name4-[(3-chloro-4-pyridinyl)sulfanyl]-3,5-difluoroaniline
PubChem CID79840737
Molecular FormulaC11H7ClF2N2S
Molecular Weight272.71 g/mol
Exact Mass272.00
IUPAC Name4-[(3-chloro-4-pyridinyl)sulfanyl]-3,5-difluoroaniline
SMILESNc1cc(F)c(Sc2ccncc2Cl)c(F)c1
InChIInChI=1S/C11H7ClF2N2S/c12-7-5-16-2-1-10(7)17-11-8(13)3-6(15)4-9(11)14/h1-5H,15H2
InChIKeyPNXSBLJPLDFDTL-UHFFFAOYSA-N
XLogP3.75
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.71
LogP ≤ 53.75
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 4-[(3-chloro-4-pyridinyl)sulfanyl]-3,5-difluoroaniline?
The IUPAC name of 4-[(3-chloro-4-pyridinyl)sulfanyl]-3,5-difluoroaniline (CID 79840737) is 4-[(3-chloro-4-pyridinyl)sulfanyl]-3,5-difluoroaniline.
What is the SMILES notation for 4-[(3-chloro-4-pyridinyl)sulfanyl]-3,5-difluoroaniline?
The canonical SMILES for 4-[(3-chloro-4-pyridinyl)sulfanyl]-3,5-difluoroaniline is Nc1cc(F)c(Sc2ccncc2Cl)c(F)c1.
What is the InChIKey of 4-[(3-chloro-4-pyridinyl)sulfanyl]-3,5-difluoroaniline?
The InChIKey is PNXSBLJPLDFDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF2N2S/c12-7-5-16-2-1-10(7)17-11-8(13)3-6(15)4-9(11)14/h1-5H,15H2.
What are the key properties of 4-[(3-chloro-4-pyridinyl)sulfanyl]-3,5-difluoroaniline?
4-[(3-chloro-4-pyridinyl)sulfanyl]-3,5-difluoroaniline has a molecular weight of 272.71 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-pyridinyl)sulfanyl]-3,5-difluoroaniline is sourced from PubChem (CID 79840737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).