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

C9H8F3NO2 — CID 66511042

IUPAC(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine
SMILESN[C@H](c1ccc2c(c1)OCO2)C(F)(F)F
InChIInChI=1S/C9H8F3NO2/c10-9(11,12)8(13)5-1-2-6-7(3-5)15-4-14-6/h1-3,8H,4,13H2/t8-/m1/s1
InChIKeyJXLZUZPJXBKHRS-MRVPVSSYSA-N
MW219.16 g/mol
LogP1.98
Rot. Bonds1

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

(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine (PubChem CID 66511042) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is (1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine
PubChem CID66511042
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine
SMILESN[C@H](c1ccc2c(c1)OCO2)C(F)(F)F
InChIInChI=1S/C9H8F3NO2/c10-9(11,12)8(13)5-1-2-6-7(3-5)15-4-14-6/h1-3,8H,4,13H2/t8-/m1/s1
InChIKeyJXLZUZPJXBKHRS-MRVPVSSYSA-N
XLogP1.98
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine
CID 43197420
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312431
3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 43811071
1-(2,3-dihydro-1-benzofuran-5-yl)-2,2,2-trifluoroethanamine
CID 43198478
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 43248518
(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171240485
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171244888
1-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171181589
2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde
CID 116939007
1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine
CID 64653579
5-[(1S)-1-(trifluoromethylsulfanyl)ethyl]-1,3-benzodioxole
CID 125475568

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine?
The IUPAC name of (1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine (CID 66511042) is (1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for (1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine?
The canonical SMILES for (1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine is N[C@H](c1ccc2c(c1)OCO2)C(F)(F)F.
What is the InChIKey of (1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine?
The InChIKey is JXLZUZPJXBKHRS-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c10-9(11,12)8(13)5-1-2-6-7(3-5)15-4-14-6/h1-3,8H,4,13H2/t8-/m1/s1.
What are the key properties of (1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine?
(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine has a molecular weight of 219.16 g/mol, XLogP of 1.98, 1 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-5-yl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 66511042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).