2-[5-amino-2-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetonitrile

C9H8ClF2N3 — CID 130107479

IUPAC2-[5-amino-2-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1cc(N)c(C(F)F)nc1CCl
InChIInChI=1S/C9H8ClF2N3/c10-4-7-5(1-2-13)3-6(14)8(15-7)9(11)12/h3,9H,1,4,14H2
InChIKeyBGTQDHISHRFUQZ-UHFFFAOYSA-N
MW231.63 g/mol
LogP2.41
Rot. Bonds3

About 2-[5-amino-2-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetonitrile

2-[5-amino-2-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetonitrile (PubChem CID 130107479) has the molecular formula C9H8ClF2N3 and a molecular weight of 231.63 g/mol. Its IUPAC name is 2-[5-amino-2-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-amino-2-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetonitrile
PubChem CID130107479
Molecular FormulaC9H8ClF2N3
Molecular Weight231.63 g/mol
Exact Mass231.04
IUPAC Name2-[5-amino-2-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1cc(N)c(C(F)F)nc1CCl
InChIInChI=1S/C9H8ClF2N3/c10-4-7-5(1-2-13)3-6(14)8(15-7)9(11)12/h3,9H,1,4,14H2
InChIKeyBGTQDHISHRFUQZ-UHFFFAOYSA-N
XLogP2.41
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.63
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(chloromethyl)-2-(difluoromethyl)-5-methyl-3-pyridinyl]acetonitrile
CID 118826826
2-[5,6-diamino-2-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 119009096
2-[3-amino-5-(aminomethyl)-6-(difluoromethyl)-2-pyridinyl]acetonitrile
CID 134671512
2-[4-amino-5-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetonitrile
CID 130107470
2-[3-(chloromethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetonitrile
CID 130082190
2-[6-(chloromethyl)-5-(difluoromethyl)-2-methyl-3-pyridinyl]acetonitrile
CID 118826950
2-[5-(chloromethyl)-6-(difluoromethyl)-3-methyl-2-pyridinyl]acetonitrile
CID 130090371
6-(aminomethyl)-5-(cyanomethyl)-2-(difluoromethyl)pyridine-3-carbonitrile
CID 118803246
2-[2-(bromomethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetonitrile
CID 118843738
2-[2-(bromomethyl)-6-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 118815881
5-amino-3-(chloromethyl)-6-(difluoromethyl)pyridine-2-carbaldehyde
CID 130107550
2-[4-amino-2-(difluoromethyl)-6-fluoro-3-pyridinyl]acetonitrile
CID 118823604

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-2-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-amino-2-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetonitrile (CID 130107479) is 2-[5-amino-2-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-amino-2-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-amino-2-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetonitrile is N#CCc1cc(N)c(C(F)F)nc1CCl.
What is the InChIKey of 2-[5-amino-2-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetonitrile?
The InChIKey is BGTQDHISHRFUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2N3/c10-4-7-5(1-2-13)3-6(14)8(15-7)9(11)12/h3,9H,1,4,14H2.
What are the key properties of 2-[5-amino-2-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetonitrile?
2-[5-amino-2-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetonitrile has a molecular weight of 231.63 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 130107479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).