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

C12H10ClF3N2O2 — CID 59403118

IUPAC3-[(6-chloro-5-fluoro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one
SMILESO=C1C=C(N(Cc2cnc(Cl)c(F)c2)CC(F)F)CO1
InChIInChI=1S/C12H10ClF3N2O2/c13-12-9(14)1-7(3-17-12)4-18(5-10(15)16)8-2-11(19)20-6-8/h1-3,10H,4-6H2
InChIKeyMEVUCGHVGYOMOD-UHFFFAOYSA-N
MW306.67 g/mol
LogP2.38
Rot. Bonds5

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

3-[(6-chloro-5-fluoro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one (PubChem CID 59403118) has the molecular formula C12H10ClF3N2O2 and a molecular weight of 306.67 g/mol. Its IUPAC name is 3-[(6-chloro-5-fluoro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(6-chloro-5-fluoro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one
PubChem CID59403118
Molecular FormulaC12H10ClF3N2O2
Molecular Weight306.67 g/mol
Exact Mass306.04
IUPAC Name3-[(6-chloro-5-fluoro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one
SMILESO=C1C=C(N(Cc2cnc(Cl)c(F)c2)CC(F)F)CO1
InChIInChI=1S/C12H10ClF3N2O2/c13-12-9(14)1-7(3-17-12)4-18(5-10(15)16)8-2-11(19)20-6-8/h1-3,10H,4-6H2
InChIKeyMEVUCGHVGYOMOD-UHFFFAOYSA-N
XLogP2.38
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.67
LogP ≤ 52.38
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-fluoro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one?
The IUPAC name of 3-[(6-chloro-5-fluoro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one (CID 59403118) is 3-[(6-chloro-5-fluoro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one.
What is the SMILES notation for 3-[(6-chloro-5-fluoro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one?
The canonical SMILES for 3-[(6-chloro-5-fluoro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one is O=C1C=C(N(Cc2cnc(Cl)c(F)c2)CC(F)F)CO1.
What is the InChIKey of 3-[(6-chloro-5-fluoro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one?
The InChIKey is MEVUCGHVGYOMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2O2/c13-12-9(14)1-7(3-17-12)4-18(5-10(15)16)8-2-11(19)20-6-8/h1-3,10H,4-6H2.
What are the key properties of 3-[(6-chloro-5-fluoro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one?
3-[(6-chloro-5-fluoro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one has a molecular weight of 306.67 g/mol, XLogP of 2.38, 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-fluoro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one is sourced from PubChem (CID 59403118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).