4-[[(3,6-difluoro-2-pyridinyl)amino]methyl]oxane-4-carbonitrile

C12H13F2N3O — CID 58127349

IUPAC4-[[(3,6-difluoro-2-pyridinyl)amino]methyl]oxane-4-carbonitrile
SMILESN#CC1(CNc2nc(F)ccc2F)CCOCC1
InChIInChI=1S/C12H13F2N3O/c13-9-1-2-10(14)17-11(9)16-8-12(7-15)3-5-18-6-4-12/h1-2H,3-6,8H2,(H,16,17)
InChIKeyQJGKIPGJVXTWPN-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.09
Rot. Bonds3

About 4-[[(3,6-difluoro-2-pyridinyl)amino]methyl]oxane-4-carbonitrile

4-[[(3,6-difluoro-2-pyridinyl)amino]methyl]oxane-4-carbonitrile (PubChem CID 58127349) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-[[(3,6-difluoro-2-pyridinyl)amino]methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[[(3,6-difluoro-2-pyridinyl)amino]methyl]oxane-4-carbonitrile
PubChem CID58127349
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name4-[[(3,6-difluoro-2-pyridinyl)amino]methyl]oxane-4-carbonitrile
SMILESN#CC1(CNc2nc(F)ccc2F)CCOCC1
InChIInChI=1S/C12H13F2N3O/c13-9-1-2-10(14)17-11(9)16-8-12(7-15)3-5-18-6-4-12/h1-2H,3-6,8H2,(H,16,17)
InChIKeyQJGKIPGJVXTWPN-UHFFFAOYSA-N
XLogP2.09
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
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 4-[[(3,6-difluoro-2-pyridinyl)amino]methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[[(3,6-difluoro-2-pyridinyl)amino]methyl]oxane-4-carbonitrile (CID 58127349) is 4-[[(3,6-difluoro-2-pyridinyl)amino]methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[[(3,6-difluoro-2-pyridinyl)amino]methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[[(3,6-difluoro-2-pyridinyl)amino]methyl]oxane-4-carbonitrile is N#CC1(CNc2nc(F)ccc2F)CCOCC1.
What is the InChIKey of 4-[[(3,6-difluoro-2-pyridinyl)amino]methyl]oxane-4-carbonitrile?
The InChIKey is QJGKIPGJVXTWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c13-9-1-2-10(14)17-11(9)16-8-12(7-15)3-5-18-6-4-12/h1-2H,3-6,8H2,(H,16,17).
What are the key properties of 4-[[(3,6-difluoro-2-pyridinyl)amino]methyl]oxane-4-carbonitrile?
4-[[(3,6-difluoro-2-pyridinyl)amino]methyl]oxane-4-carbonitrile has a molecular weight of 253.25 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,6-difluoro-2-pyridinyl)amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 58127349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).