N-[(6-chloro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)-5-methylidene-2H-furan-3-amine

C13H13ClF2N2O — CID 90180667

IUPACN-[(6-chloro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)-5-methylidene-2H-furan-3-amine
SMILESC=C1C=C(N(Cc2ccc(Cl)nc2)CC(F)F)CO1
InChIInChI=1S/C13H13ClF2N2O/c1-9-4-11(8-19-9)18(7-13(15)16)6-10-2-3-12(14)17-5-10/h2-5,13H,1,6-8H2
InChIKeyICKNYIDIYLSOAR-UHFFFAOYSA-N
MW286.71 g/mol
LogP3.23
Rot. Bonds5

About N-[(6-chloro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)-5-methylidene-2H-furan-3-amine

N-[(6-chloro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)-5-methylidene-2H-furan-3-amine (PubChem CID 90180667) has the molecular formula C13H13ClF2N2O and a molecular weight of 286.71 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)-5-methylidene-2H-furan-3-amine.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)-5-methylidene-2H-furan-3-amine
PubChem CID90180667
Molecular FormulaC13H13ClF2N2O
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)-5-methylidene-2H-furan-3-amine
SMILESC=C1C=C(N(Cc2ccc(Cl)nc2)CC(F)F)CO1
InChIInChI=1S/C13H13ClF2N2O/c1-9-4-11(8-19-9)18(7-13(15)16)6-10-2-3-12(14)17-5-10/h2-5,13H,1,6-8H2
InChIKeyICKNYIDIYLSOAR-UHFFFAOYSA-N
XLogP3.23
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)-5-methylidene-2H-furan-3-amine?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)-5-methylidene-2H-furan-3-amine (CID 90180667) is N-[(6-chloro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)-5-methylidene-2H-furan-3-amine.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)-5-methylidene-2H-furan-3-amine?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)-5-methylidene-2H-furan-3-amine is C=C1C=C(N(Cc2ccc(Cl)nc2)CC(F)F)CO1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)-5-methylidene-2H-furan-3-amine?
The InChIKey is ICKNYIDIYLSOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O/c1-9-4-11(8-19-9)18(7-13(15)16)6-10-2-3-12(14)17-5-10/h2-5,13H,1,6-8H2.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)-5-methylidene-2H-furan-3-amine?
N-[(6-chloro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)-5-methylidene-2H-furan-3-amine has a molecular weight of 286.71 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)-5-methylidene-2H-furan-3-amine is sourced from PubChem (CID 90180667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).