(1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine

C9H9F2NO2 — CID 130692389

IUPAC(1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine
SMILESN[C@H](c1cccc2c1OCO2)C(F)F
InChIInChI=1S/C9H9F2NO2/c10-9(11)7(12)5-2-1-3-6-8(5)14-4-13-6/h1-3,7,9H,4,12H2/t7-/m1/s1
InChIKeyNPVYPFKAXLRQPW-SSDOTTSWSA-N
MW201.17 g/mol
LogP1.68
Rot. Bonds2

About (1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine

(1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine (PubChem CID 130692389) has the molecular formula C9H9F2NO2 and a molecular weight of 201.17 g/mol. Its IUPAC name is (1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine.

Molecular Properties

Compound Name(1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine
PubChem CID130692389
Molecular FormulaC9H9F2NO2
Molecular Weight201.17 g/mol
Exact Mass201.06
IUPAC Name(1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine
SMILESN[C@H](c1cccc2c1OCO2)C(F)F
InChIInChI=1S/C9H9F2NO2/c10-9(11)7(12)5-2-1-3-6-8(5)14-4-13-6/h1-3,7,9H,4,12H2/t7-/m1/s1
InChIKeyNPVYPFKAXLRQPW-SSDOTTSWSA-N
XLogP1.68
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine with MolForge

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Related Compounds

(2S,3S)-3-amino-3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoropropan-2-ol
CID 171270594
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile
CID 130857097
(2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 66513528
1-(1,3-benzodioxol-4-yl)propan-1-amine
CID 55283444
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 55277961
ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride
CID 171244023
(1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride
CID 171224743
(1R)-1-(1,3-benzodioxol-4-yl)propan-1-amine;hydrochloride
CID 171205176
(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride
CID 171264923
(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-phenylpropan-2-ol;hydrochloride
CID 171264931
(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171205188
(3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol
CID 131279088

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine?
The IUPAC name of (1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine (CID 130692389) is (1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine.
What is the SMILES notation for (1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine?
The canonical SMILES for (1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine is N[C@H](c1cccc2c1OCO2)C(F)F.
What is the InChIKey of (1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine?
The InChIKey is NPVYPFKAXLRQPW-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H9F2NO2/c10-9(11)7(12)5-2-1-3-6-8(5)14-4-13-6/h1-3,7,9H,4,12H2/t7-/m1/s1.
What are the key properties of (1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine?
(1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine has a molecular weight of 201.17 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine is sourced from PubChem (CID 130692389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).