3-(1-amino-2-hydroxypropyl)-6-(dimethylamino)-2-fluorobenzonitrile

C12H16FN3O — CID 165344807

IUPAC3-(1-amino-2-hydroxypropyl)-6-(dimethylamino)-2-fluorobenzonitrile
SMILESCC(O)C(N)c1ccc(N(C)C)c(C#N)c1F
InChIInChI=1S/C12H16FN3O/c1-7(17)12(15)8-4-5-10(16(2)3)9(6-14)11(8)13/h4-5,7,12,17H,15H2,1-3H3
InChIKeyIUEBUIRIFFBRIH-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.14
Rot. Bonds3

About 3-(1-amino-2-hydroxypropyl)-6-(dimethylamino)-2-fluorobenzonitrile

3-(1-amino-2-hydroxypropyl)-6-(dimethylamino)-2-fluorobenzonitrile (PubChem CID 165344807) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-(1-amino-2-hydroxypropyl)-6-(dimethylamino)-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-(1-amino-2-hydroxypropyl)-6-(dimethylamino)-2-fluorobenzonitrile
PubChem CID165344807
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name3-(1-amino-2-hydroxypropyl)-6-(dimethylamino)-2-fluorobenzonitrile
SMILESCC(O)C(N)c1ccc(N(C)C)c(C#N)c1F
InChIInChI=1S/C12H16FN3O/c1-7(17)12(15)8-4-5-10(16(2)3)9(6-14)11(8)13/h4-5,7,12,17H,15H2,1-3H3
InChIKeyIUEBUIRIFFBRIH-UHFFFAOYSA-N
XLogP1.14
TPSA73.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-2-hydroxypropyl)-6-(dimethylamino)-2-fluorobenzonitrile?
The IUPAC name of 3-(1-amino-2-hydroxypropyl)-6-(dimethylamino)-2-fluorobenzonitrile (CID 165344807) is 3-(1-amino-2-hydroxypropyl)-6-(dimethylamino)-2-fluorobenzonitrile.
What is the SMILES notation for 3-(1-amino-2-hydroxypropyl)-6-(dimethylamino)-2-fluorobenzonitrile?
The canonical SMILES for 3-(1-amino-2-hydroxypropyl)-6-(dimethylamino)-2-fluorobenzonitrile is CC(O)C(N)c1ccc(N(C)C)c(C#N)c1F.
What is the InChIKey of 3-(1-amino-2-hydroxypropyl)-6-(dimethylamino)-2-fluorobenzonitrile?
The InChIKey is IUEBUIRIFFBRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c1-7(17)12(15)8-4-5-10(16(2)3)9(6-14)11(8)13/h4-5,7,12,17H,15H2,1-3H3.
What are the key properties of 3-(1-amino-2-hydroxypropyl)-6-(dimethylamino)-2-fluorobenzonitrile?
3-(1-amino-2-hydroxypropyl)-6-(dimethylamino)-2-fluorobenzonitrile has a molecular weight of 237.28 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-2-hydroxypropyl)-6-(dimethylamino)-2-fluorobenzonitrile is sourced from PubChem (CID 165344807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).