3-amino-3-(6-fluoro-4-methyl-3-pyridinyl)propanenitrile

C9H10FN3 — CID 55295217

IUPAC3-amino-3-(6-fluoro-4-methyl-3-pyridinyl)propanenitrile
SMILESCc1cc(F)ncc1C(N)CC#N
InChIInChI=1S/C9H10FN3/c1-6-4-9(10)13-5-7(6)8(12)2-3-11/h4-5,8H,2,12H2,1H3
InChIKeyBJYGSVSHKYHXBH-UHFFFAOYSA-N
MW179.20 g/mol
LogP1.44
Rot. Bonds2

About 3-amino-3-(6-fluoro-4-methyl-3-pyridinyl)propanenitrile

3-amino-3-(6-fluoro-4-methyl-3-pyridinyl)propanenitrile (PubChem CID 55295217) has the molecular formula C9H10FN3 and a molecular weight of 179.20 g/mol. Its IUPAC name is 3-amino-3-(6-fluoro-4-methyl-3-pyridinyl)propanenitrile.

Molecular Properties

Compound Name3-amino-3-(6-fluoro-4-methyl-3-pyridinyl)propanenitrile
PubChem CID55295217
Molecular FormulaC9H10FN3
Molecular Weight179.20 g/mol
Exact Mass179.09
IUPAC Name3-amino-3-(6-fluoro-4-methyl-3-pyridinyl)propanenitrile
SMILESCc1cc(F)ncc1C(N)CC#N
InChIInChI=1S/C9H10FN3/c1-6-4-9(10)13-5-7(6)8(12)2-3-11/h4-5,8H,2,12H2,1H3
InChIKeyBJYGSVSHKYHXBH-UHFFFAOYSA-N
XLogP1.44
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 51.44
H-Bond Donors ≤ 51
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 3-amino-3-(6-fluoro-4-methyl-3-pyridinyl)propanenitrile?
The IUPAC name of 3-amino-3-(6-fluoro-4-methyl-3-pyridinyl)propanenitrile (CID 55295217) is 3-amino-3-(6-fluoro-4-methyl-3-pyridinyl)propanenitrile.
What is the SMILES notation for 3-amino-3-(6-fluoro-4-methyl-3-pyridinyl)propanenitrile?
The canonical SMILES for 3-amino-3-(6-fluoro-4-methyl-3-pyridinyl)propanenitrile is Cc1cc(F)ncc1C(N)CC#N.
What is the InChIKey of 3-amino-3-(6-fluoro-4-methyl-3-pyridinyl)propanenitrile?
The InChIKey is BJYGSVSHKYHXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN3/c1-6-4-9(10)13-5-7(6)8(12)2-3-11/h4-5,8H,2,12H2,1H3.
What are the key properties of 3-amino-3-(6-fluoro-4-methyl-3-pyridinyl)propanenitrile?
3-amino-3-(6-fluoro-4-methyl-3-pyridinyl)propanenitrile has a molecular weight of 179.20 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(6-fluoro-4-methyl-3-pyridinyl)propanenitrile is sourced from PubChem (CID 55295217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).