(3S)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanenitrile

C10H8F2N2O2 — CID 91980210

IUPAC(3S)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanenitrile
SMILESN#CC[C@H](N)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C10H8F2N2O2/c11-10(12)15-8-2-1-6(5-9(8)16-10)7(14)3-4-13/h1-2,5,7H,3,14H2/t7-/m0/s1
InChIKeyCPJAHBGRPBQOTN-ZETCQYMHSA-N
MW226.18 g/mol
LogP1.92
Rot. Bonds2

About (3S)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanenitrile

(3S)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanenitrile (PubChem CID 91980210) has the molecular formula C10H8F2N2O2 and a molecular weight of 226.18 g/mol. Its IUPAC name is (3S)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanenitrile
PubChem CID91980210
Molecular FormulaC10H8F2N2O2
Molecular Weight226.18 g/mol
Exact Mass226.06
IUPAC Name(3S)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanenitrile
SMILESN#CC[C@H](N)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C10H8F2N2O2/c11-10(12)15-8-2-1-6(5-9(8)16-10)7(14)3-4-13/h1-2,5,7H,3,14H2/t7-/m0/s1
InChIKeyCPJAHBGRPBQOTN-ZETCQYMHSA-N
XLogP1.92
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoroethanamine;hydrochloride
CID 171235298
2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol
CID 77129930
(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-diamine;hydrochloride
CID 171215670
(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171235309
(1S)-2-cyclopropyl-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanamine
CID 171235314
(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride
CID 171251622
(3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile
CID 130722844
(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171244888
(3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile;hydrochloride
CID 171260494
5-(dichloromethyl)-2,2-difluoro-1,3-benzodioxole
CID 15767253
(S)-cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride
CID 162344490
3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116851248

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanenitrile (CID 91980210) is (3S)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanenitrile is N#CC[C@H](N)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (3S)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanenitrile?
The InChIKey is CPJAHBGRPBQOTN-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H8F2N2O2/c11-10(12)15-8-2-1-6(5-9(8)16-10)7(14)3-4-13/h1-2,5,7H,3,14H2/t7-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanenitrile?
(3S)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanenitrile has a molecular weight of 226.18 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanenitrile is sourced from PubChem (CID 91980210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).