(3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile;hydrochloride

C10H9ClF2N2O2 — CID 171260494

IUPAC(3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile;hydrochloride
SMILESCl.N#CC[C@@H](N)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C10H8F2N2O2.ClH/c11-10(12)15-8-3-1-2-6(9(8)16-10)7(14)4-5-13;/h1-3,7H,4,14H2;1H/t7-;/m1./s1
InChIKeyFHKPYBFYJJHERN-OGFXRTJISA-N
MW262.64 g/mol
LogP2.34
Rot. Bonds2

About (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile;hydrochloride

(3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile;hydrochloride (PubChem CID 171260494) has the molecular formula C10H9ClF2N2O2 and a molecular weight of 262.64 g/mol. Its IUPAC name is (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile;hydrochloride
PubChem CID171260494
Molecular FormulaC10H9ClF2N2O2
Molecular Weight262.64 g/mol
Exact Mass262.03
IUPAC Name(3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile;hydrochloride
SMILESCl.N#CC[C@@H](N)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C10H8F2N2O2.ClH/c11-10(12)15-8-3-1-2-6(9(8)16-10)7(14)4-5-13;/h1-3,7H,4,14H2;1H/t7-;/m1./s1
InChIKeyFHKPYBFYJJHERN-OGFXRTJISA-N
XLogP2.34
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.64
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile;hydrochloride?
The IUPAC name of (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile;hydrochloride (CID 171260494) is (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile;hydrochloride.
What is the SMILES notation for (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile;hydrochloride?
The canonical SMILES for (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile;hydrochloride is Cl.N#CC[C@@H](N)c1cccc2c1OC(F)(F)O2.
What is the InChIKey of (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile;hydrochloride?
The InChIKey is FHKPYBFYJJHERN-OGFXRTJISA-N. The full InChI is InChI=1S/C10H8F2N2O2.ClH/c11-10(12)15-8-3-1-2-6(9(8)16-10)7(14)4-5-13;/h1-3,7H,4,14H2;1H/t7-;/m1./s1.
What are the key properties of (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile;hydrochloride?
(3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile;hydrochloride has a molecular weight of 262.64 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile;hydrochloride is sourced from PubChem (CID 171260494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).