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

C15H16ClF2NO2 — CID 149224711

IUPAC3-[3-[(6-chloro-3-pyridinyl)methyl]-5,5-difluoropentyl]-2H-furan-5-one
SMILESO=C1C=C(CCC(Cc2ccc(Cl)nc2)CC(F)F)CO1
InChIInChI=1S/C15H16ClF2NO2/c16-13-4-3-11(8-19-13)5-10(6-14(17)18)1-2-12-7-15(20)21-9-12/h3-4,7-8,10,14H,1-2,5-6,9H2
InChIKeyXJCZNWNYWJRABK-UHFFFAOYSA-N
MW315.75 g/mol
LogP3.81
Rot. Bonds7

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

3-[3-[(6-chloro-3-pyridinyl)methyl]-5,5-difluoropentyl]-2H-furan-5-one (PubChem CID 149224711) has the molecular formula C15H16ClF2NO2 and a molecular weight of 315.75 g/mol. Its IUPAC name is 3-[3-[(6-chloro-3-pyridinyl)methyl]-5,5-difluoropentyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[3-[(6-chloro-3-pyridinyl)methyl]-5,5-difluoropentyl]-2H-furan-5-one
PubChem CID149224711
Molecular FormulaC15H16ClF2NO2
Molecular Weight315.75 g/mol
Exact Mass315.08
IUPAC Name3-[3-[(6-chloro-3-pyridinyl)methyl]-5,5-difluoropentyl]-2H-furan-5-one
SMILESO=C1C=C(CCC(Cc2ccc(Cl)nc2)CC(F)F)CO1
InChIInChI=1S/C15H16ClF2NO2/c16-13-4-3-11(8-19-13)5-10(6-14(17)18)1-2-12-7-15(20)21-9-12/h3-4,7-8,10,14H,1-2,5-6,9H2
InChIKeyXJCZNWNYWJRABK-UHFFFAOYSA-N
XLogP3.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-chloro-3-pyridinyl)methylamino]-2H-furan-5-one
CID 59843552
3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one;2H-furan-5-one
CID 89124301
4-[3-(6-chloro-3-pyridinyl)-1,1-difluoropropan-2-yl]iminooxolan-2-one
CID 123207788
3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one
CID 155301337
1,6-bis(6-chloro-3-pyridinyl)hexane-2,5-diamine
CID 18365459
3-[(6-chloro-3-pyridinyl)methyl-[(2-chloro-1,3-thiazol-5-yl)methyl]amino]-2H-furan-5-one
CID 155301324
3-[[4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]methyl-[(6-chloro-3-pyridinyl)methyl]amino]-2H-furan-5-one
CID 155301126
4-[(6-chloro-3-pyridinyl)methyl]-1-methylpyrrolidin-2-one
CID 178122073
3-[(6-chloro-3-pyridinyl)methyl-[[1-(cyclopropylmethyl)pyrazol-3-yl]methyl]amino]-2H-furan-5-one
CID 155301321
3-[(6-chloro-3-pyridinyl)methyl-(1,3-thiazol-4-ylmethyl)amino]-2H-furan-5-one
CID 155301332
4-(6-chloro-3-pyridinyl)butane-1,3-diamine
CID 18365460
5-chloro-4-[(6-chloro-3-pyridinyl)methylamino]-2,5-dihydropyran-6-one
CID 150275979

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(6-chloro-3-pyridinyl)methyl]-5,5-difluoropentyl]-2H-furan-5-one?
The IUPAC name of 3-[3-[(6-chloro-3-pyridinyl)methyl]-5,5-difluoropentyl]-2H-furan-5-one (CID 149224711) is 3-[3-[(6-chloro-3-pyridinyl)methyl]-5,5-difluoropentyl]-2H-furan-5-one.
What is the SMILES notation for 3-[3-[(6-chloro-3-pyridinyl)methyl]-5,5-difluoropentyl]-2H-furan-5-one?
The canonical SMILES for 3-[3-[(6-chloro-3-pyridinyl)methyl]-5,5-difluoropentyl]-2H-furan-5-one is O=C1C=C(CCC(Cc2ccc(Cl)nc2)CC(F)F)CO1.
What is the InChIKey of 3-[3-[(6-chloro-3-pyridinyl)methyl]-5,5-difluoropentyl]-2H-furan-5-one?
The InChIKey is XJCZNWNYWJRABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2NO2/c16-13-4-3-11(8-19-13)5-10(6-14(17)18)1-2-12-7-15(20)21-9-12/h3-4,7-8,10,14H,1-2,5-6,9H2.
What are the key properties of 3-[3-[(6-chloro-3-pyridinyl)methyl]-5,5-difluoropentyl]-2H-furan-5-one?
3-[3-[(6-chloro-3-pyridinyl)methyl]-5,5-difluoropentyl]-2H-furan-5-one has a molecular weight of 315.75 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(6-chloro-3-pyridinyl)methyl]-5,5-difluoropentyl]-2H-furan-5-one is sourced from PubChem (CID 149224711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).