1-[6-(2,2-difluoroethoxy)-5-(iodomethyl)-3-pyridinyl]ethanamine

C10H13F2IN2O — CID 87688741

IUPAC1-[6-(2,2-difluoroethoxy)-5-(iodomethyl)-3-pyridinyl]ethanamine
SMILESCC(N)c1cnc(OCC(F)F)c(CI)c1
InChIInChI=1S/C10H13F2IN2O/c1-6(14)8-2-7(3-13)10(15-4-8)16-5-9(11)12/h2,4,6,9H,3,5,14H2,1H3
InChIKeyMPFXCSYCPRAWDF-UHFFFAOYSA-N
MW342.13 g/mol
LogP2.68
Rot. Bonds5

About 1-[6-(2,2-difluoroethoxy)-5-(iodomethyl)-3-pyridinyl]ethanamine

1-[6-(2,2-difluoroethoxy)-5-(iodomethyl)-3-pyridinyl]ethanamine (PubChem CID 87688741) has the molecular formula C10H13F2IN2O and a molecular weight of 342.13 g/mol. Its IUPAC name is 1-[6-(2,2-difluoroethoxy)-5-(iodomethyl)-3-pyridinyl]ethanamine.

Molecular Properties

Compound Name1-[6-(2,2-difluoroethoxy)-5-(iodomethyl)-3-pyridinyl]ethanamine
PubChem CID87688741
Molecular FormulaC10H13F2IN2O
Molecular Weight342.13 g/mol
Exact Mass342.00
IUPAC Name1-[6-(2,2-difluoroethoxy)-5-(iodomethyl)-3-pyridinyl]ethanamine
SMILESCC(N)c1cnc(OCC(F)F)c(CI)c1
InChIInChI=1S/C10H13F2IN2O/c1-6(14)8-2-7(3-13)10(15-4-8)16-5-9(11)12/h2,4,6,9H,3,5,14H2,1H3
InChIKeyMPFXCSYCPRAWDF-UHFFFAOYSA-N
XLogP2.68
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.13
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,2-difluoroethoxy)-5-(iodomethyl)-3-pyridinyl]ethanamine?
The IUPAC name of 1-[6-(2,2-difluoroethoxy)-5-(iodomethyl)-3-pyridinyl]ethanamine (CID 87688741) is 1-[6-(2,2-difluoroethoxy)-5-(iodomethyl)-3-pyridinyl]ethanamine.
What is the SMILES notation for 1-[6-(2,2-difluoroethoxy)-5-(iodomethyl)-3-pyridinyl]ethanamine?
The canonical SMILES for 1-[6-(2,2-difluoroethoxy)-5-(iodomethyl)-3-pyridinyl]ethanamine is CC(N)c1cnc(OCC(F)F)c(CI)c1.
What is the InChIKey of 1-[6-(2,2-difluoroethoxy)-5-(iodomethyl)-3-pyridinyl]ethanamine?
The InChIKey is MPFXCSYCPRAWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2IN2O/c1-6(14)8-2-7(3-13)10(15-4-8)16-5-9(11)12/h2,4,6,9H,3,5,14H2,1H3.
What are the key properties of 1-[6-(2,2-difluoroethoxy)-5-(iodomethyl)-3-pyridinyl]ethanamine?
1-[6-(2,2-difluoroethoxy)-5-(iodomethyl)-3-pyridinyl]ethanamine has a molecular weight of 342.13 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,2-difluoroethoxy)-5-(iodomethyl)-3-pyridinyl]ethanamine is sourced from PubChem (CID 87688741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).