(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoroethanamine;hydrochloride

C9H9ClF3NO2 — CID 171235298

IUPAC(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoroethanamine;hydrochloride
SMILESCl.N[C@@H](CF)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C9H8F3NO2.ClH/c10-4-6(13)5-1-2-7-8(3-5)15-9(11,12)14-7;/h1-3,6H,4,13H2;1H/t6-;/m0./s1
InChIKeyIVLOXTMMQCJIGD-RGMNGODLSA-N
MW255.62 g/mol
LogP2.40
Rot. Bonds2

About (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoroethanamine;hydrochloride

(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoroethanamine;hydrochloride (PubChem CID 171235298) has the molecular formula C9H9ClF3NO2 and a molecular weight of 255.62 g/mol. Its IUPAC name is (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoroethanamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoroethanamine;hydrochloride
PubChem CID171235298
Molecular FormulaC9H9ClF3NO2
Molecular Weight255.62 g/mol
Exact Mass255.03
IUPAC Name(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoroethanamine;hydrochloride
SMILESCl.N[C@@H](CF)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C9H8F3NO2.ClH/c10-4-6(13)5-1-2-7-8(3-5)15-9(11,12)14-7;/h1-3,6H,4,13H2;1H/t6-;/m0./s1
InChIKeyIVLOXTMMQCJIGD-RGMNGODLSA-N
XLogP2.40
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.62
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
(3S)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanenitrile
CID 91980210
(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride
CID 171251622
(1S)-2-cyclopropyl-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanamine
CID 171235314
(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171244888
(S)-cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride
CID 162344490
(1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
CID 171271596
5-(dichloromethyl)-2,2-difluoro-1,3-benzodioxole
CID 15767253
(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride
CID 171215690
(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine;hydrochloride
CID 171244891

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoroethanamine;hydrochloride?
The IUPAC name of (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoroethanamine;hydrochloride (CID 171235298) is (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoroethanamine;hydrochloride.
What is the SMILES notation for (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoroethanamine;hydrochloride?
The canonical SMILES for (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoroethanamine;hydrochloride is Cl.N[C@@H](CF)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoroethanamine;hydrochloride?
The InChIKey is IVLOXTMMQCJIGD-RGMNGODLSA-N. The full InChI is InChI=1S/C9H8F3NO2.ClH/c10-4-6(13)5-1-2-7-8(3-5)15-9(11,12)14-7;/h1-3,6H,4,13H2;1H/t6-;/m0./s1.
What are the key properties of (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoroethanamine;hydrochloride?
(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoroethanamine;hydrochloride has a molecular weight of 255.62 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoroethanamine;hydrochloride is sourced from PubChem (CID 171235298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).