2-[5-(aminomethyl)-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile

C9H8F2IN3 — CID 130086873

IUPAC2-[5-(aminomethyl)-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile
SMILESN#CCc1cc(CN)c(I)nc1C(F)F
InChIInChI=1S/C9H8F2IN3/c10-8(11)7-5(1-2-13)3-6(4-14)9(12)15-7/h3,8H,1,4,14H2
InChIKeyRBGPIRVENQLENC-UHFFFAOYSA-N
MW323.08 g/mol
LogP2.15
Rot. Bonds3

About 2-[5-(aminomethyl)-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile

2-[5-(aminomethyl)-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile (PubChem CID 130086873) has the molecular formula C9H8F2IN3 and a molecular weight of 323.08 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-(aminomethyl)-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile
PubChem CID130086873
Molecular FormulaC9H8F2IN3
Molecular Weight323.08 g/mol
Exact Mass322.97
IUPAC Name2-[5-(aminomethyl)-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile
SMILESN#CCc1cc(CN)c(I)nc1C(F)F
InChIInChI=1S/C9H8F2IN3/c10-8(11)7-5(1-2-13)3-6(4-14)9(12)15-7/h3,8H,1,4,14H2
InChIKeyRBGPIRVENQLENC-UHFFFAOYSA-N
XLogP2.15
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.08
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(aminomethyl)-2-(difluoromethyl)-6-fluoro-3-pyridinyl]acetonitrile
CID 130081614
2-[2-(difluoromethyl)-5-fluoro-6-iodo-3-pyridinyl]acetonitrile
CID 118837346
2-[5-(aminomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134682962
2-[6-(difluoromethyl)-5-hydroxy-2-iodo-3-pyridinyl]acetonitrile
CID 118820324
2-[6-bromo-2-(difluoromethyl)-5-iodo-3-pyridinyl]acetonitrile
CID 130068327
[2-(difluoromethyl)-5,6-diiodo-3-pyridinyl]methanamine
CID 130100564
2-[5,6-diamino-2-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 119009096
2-[3-amino-5-(aminomethyl)-6-(difluoromethyl)-2-pyridinyl]acetonitrile
CID 134671512
2-[6-amino-5-(difluoromethyl)-2-iodo-3-pyridinyl]acetonitrile
CID 119021329
2-[4-chloro-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetonitrile
CID 118800127
2-[2-(aminomethyl)-6-(difluoromethyl)-3-iodo-4-pyridinyl]acetonitrile
CID 118842695
methyl 2-[5-(aminomethyl)-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133101263

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-(aminomethyl)-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile (CID 130086873) is 2-[5-(aminomethyl)-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-(aminomethyl)-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-(aminomethyl)-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile is N#CCc1cc(CN)c(I)nc1C(F)F.
What is the InChIKey of 2-[5-(aminomethyl)-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile?
The InChIKey is RBGPIRVENQLENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2IN3/c10-8(11)7-5(1-2-13)3-6(4-14)9(12)15-7/h3,8H,1,4,14H2.
What are the key properties of 2-[5-(aminomethyl)-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile?
2-[5-(aminomethyl)-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile has a molecular weight of 323.08 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile is sourced from PubChem (CID 130086873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).