(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride

C9H8ClF4NO2 — CID 171251622

IUPAC(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride
SMILESCl.N[C@@H](c1ccc2c(c1)OC(F)(F)O2)C(F)F
InChIInChI=1S/C9H7F4NO2.ClH/c10-8(11)7(14)4-1-2-5-6(3-4)16-9(12,13)15-5;/h1-3,7-8H,14H2;1H/t7-;/m0./s1
InChIKeyKLVXVKRWCGXHHN-FJXQXJEOSA-N
MW273.61 g/mol
LogP2.69
Rot. Bonds2

About (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride

(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride (PubChem CID 171251622) has the molecular formula C9H8ClF4NO2 and a molecular weight of 273.61 g/mol. Its IUPAC name is (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride
PubChem CID171251622
Molecular FormulaC9H8ClF4NO2
Molecular Weight273.61 g/mol
Exact Mass273.02
IUPAC Name(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride
SMILESCl.N[C@@H](c1ccc2c(c1)OC(F)(F)O2)C(F)F
InChIInChI=1S/C9H7F4NO2.ClH/c10-8(11)7(14)4-1-2-5-6(3-4)16-9(12,13)15-5;/h1-3,7-8H,14H2;1H/t7-;/m0./s1
InChIKeyKLVXVKRWCGXHHN-FJXQXJEOSA-N
XLogP2.69
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.61
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
CID 171271596
(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoroethanamine;hydrochloride
CID 171235298
(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171244888
(1R,2S)-2-amino-1-cyclobutyl-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol;hydrochloride
CID 171271590
(S)-cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride
CID 162344490
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
5-(dichloromethyl)-2,2-difluoro-1,3-benzodioxole
CID 15767253
(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171235309
(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
(3S)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanenitrile
CID 91980210

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride?
The IUPAC name of (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride (CID 171251622) is (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride?
The canonical SMILES for (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride is Cl.N[C@@H](c1ccc2c(c1)OC(F)(F)O2)C(F)F.
What is the InChIKey of (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride?
The InChIKey is KLVXVKRWCGXHHN-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H7F4NO2.ClH/c10-8(11)7(14)4-1-2-5-6(3-4)16-9(12,13)15-5;/h1-3,7-8H,14H2;1H/t7-;/m0./s1.
What are the key properties of (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride?
(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride has a molecular weight of 273.61 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride is sourced from PubChem (CID 171251622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).