3-[(6-chloro-5-methyl-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one

C13H13ClF2N2O2 — CID 59567180

IUPAC3-[(6-chloro-5-methyl-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one
SMILESCc1cc(CN(CC(F)F)C2=CC(=O)OC2)cnc1Cl
InChIInChI=1S/C13H13ClF2N2O2/c1-8-2-9(4-17-13(8)14)5-18(6-11(15)16)10-3-12(19)20-7-10/h2-4,11H,5-7H2,1H3
InChIKeyRFTWRFZYUGQJPD-UHFFFAOYSA-N
MW302.71 g/mol
LogP2.55
Rot. Bonds5

About 3-[(6-chloro-5-methyl-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one

3-[(6-chloro-5-methyl-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one (PubChem CID 59567180) has the molecular formula C13H13ClF2N2O2 and a molecular weight of 302.71 g/mol. Its IUPAC name is 3-[(6-chloro-5-methyl-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(6-chloro-5-methyl-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one
PubChem CID59567180
Molecular FormulaC13H13ClF2N2O2
Molecular Weight302.71 g/mol
Exact Mass302.06
IUPAC Name3-[(6-chloro-5-methyl-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one
SMILESCc1cc(CN(CC(F)F)C2=CC(=O)OC2)cnc1Cl
InChIInChI=1S/C13H13ClF2N2O2/c1-8-2-9(4-17-13(8)14)5-18(6-11(15)16)10-3-12(19)20-7-10/h2-4,11H,5-7H2,1H3
InChIKeyRFTWRFZYUGQJPD-UHFFFAOYSA-N
XLogP2.55
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-5-methyl-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one?
The IUPAC name of 3-[(6-chloro-5-methyl-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one (CID 59567180) is 3-[(6-chloro-5-methyl-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one.
What is the SMILES notation for 3-[(6-chloro-5-methyl-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one?
The canonical SMILES for 3-[(6-chloro-5-methyl-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one is Cc1cc(CN(CC(F)F)C2=CC(=O)OC2)cnc1Cl.
What is the InChIKey of 3-[(6-chloro-5-methyl-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one?
The InChIKey is RFTWRFZYUGQJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O2/c1-8-2-9(4-17-13(8)14)5-18(6-11(15)16)10-3-12(19)20-7-10/h2-4,11H,5-7H2,1H3.
What are the key properties of 3-[(6-chloro-5-methyl-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one?
3-[(6-chloro-5-methyl-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one has a molecular weight of 302.71 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-5-methyl-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one is sourced from PubChem (CID 59567180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).