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

C9H7ClF5NO2 — CID 171244888

IUPAC(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
SMILESCl.N[C@H](c1ccc2c(c1)OC(F)(F)O2)C(F)(F)F
InChIInChI=1S/C9H6F5NO2.ClH/c10-8(11,12)7(15)4-1-2-5-6(3-4)17-9(13,14)16-5;/h1-3,7H,15H2;1H/t7-;/m1./s1
InChIKeyLVDOVDNSNSDDJV-OGFXRTJISA-N
MW291.60 g/mol
LogP2.99
Rot. Bonds1

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

(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride (PubChem CID 171244888) has the molecular formula C9H7ClF5NO2 and a molecular weight of 291.60 g/mol. Its IUPAC name is (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
PubChem CID171244888
Molecular FormulaC9H7ClF5NO2
Molecular Weight291.60 g/mol
Exact Mass291.01
IUPAC Name(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
SMILESCl.N[C@H](c1ccc2c(c1)OC(F)(F)O2)C(F)(F)F
InChIInChI=1S/C9H6F5NO2.ClH/c10-8(11,12)7(15)4-1-2-5-6(3-4)17-9(13,14)16-5;/h1-3,7H,15H2;1H/t7-;/m1./s1
InChIKeyLVDOVDNSNSDDJV-OGFXRTJISA-N
XLogP2.99
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.60
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride with MolForge

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Related Compounds

(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride
CID 171251622
(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
(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
(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
(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine
CID 66511042
(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride
CID 171215690
(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171235309
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine
CID 43197420
(3S)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanenitrile
CID 91980210

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride?
The IUPAC name of (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride (CID 171244888) is (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride.
What is the SMILES notation for (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride?
The canonical SMILES for (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride is Cl.N[C@H](c1ccc2c(c1)OC(F)(F)O2)C(F)(F)F.
What is the InChIKey of (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride?
The InChIKey is LVDOVDNSNSDDJV-OGFXRTJISA-N. The full InChI is InChI=1S/C9H6F5NO2.ClH/c10-8(11,12)7(15)4-1-2-5-6(3-4)17-9(13,14)16-5;/h1-3,7H,15H2;1H/t7-;/m1./s1.
What are the key properties of (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride?
(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride has a molecular weight of 291.60 g/mol, XLogP of 2.99, 1 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)-2,2,2-trifluoroethanamine;hydrochloride is sourced from PubChem (CID 171244888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).