2,2,2-trifluoro-1-(6-methyl-1,3-benzodioxol-5-yl)ethanamine

C10H10F3NO2 — CID 116947211

IUPAC2,2,2-trifluoro-1-(6-methyl-1,3-benzodioxol-5-yl)ethanamine
SMILESCc1cc2c(cc1C(N)C(F)(F)F)OCO2
InChIInChI=1S/C10H10F3NO2/c1-5-2-7-8(16-4-15-7)3-6(5)9(14)10(11,12)13/h2-3,9H,4,14H2,1H3
InChIKeyOOMMDJPRZRATSR-UHFFFAOYSA-N
MW233.19 g/mol
LogP2.29
Rot. Bonds1

About 2,2,2-trifluoro-1-(6-methyl-1,3-benzodioxol-5-yl)ethanamine

2,2,2-trifluoro-1-(6-methyl-1,3-benzodioxol-5-yl)ethanamine (PubChem CID 116947211) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(6-methyl-1,3-benzodioxol-5-yl)ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(6-methyl-1,3-benzodioxol-5-yl)ethanamine
PubChem CID116947211
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Name2,2,2-trifluoro-1-(6-methyl-1,3-benzodioxol-5-yl)ethanamine
SMILESCc1cc2c(cc1C(N)C(F)(F)F)OCO2
InChIInChI=1S/C10H10F3NO2/c1-5-2-7-8(16-4-15-7)3-6(5)9(14)10(11,12)13/h2-3,9H,4,14H2,1H3
InChIKeyOOMMDJPRZRATSR-UHFFFAOYSA-N
XLogP2.29
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171250775
amino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol
CID 116939551
2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethanamine
CID 77128155
N'-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanediamine
CID 116939392
1-(6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 83636881
1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
CID 116932852
1-(6-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylethanamine
CID 116830345
1-amino-2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 116942116
(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine
CID 66511042
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanamine
CID 84689779
1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol
CID 116942599
(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanediamine
CID 116939189

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(6-methyl-1,3-benzodioxol-5-yl)ethanamine?
The IUPAC name of 2,2,2-trifluoro-1-(6-methyl-1,3-benzodioxol-5-yl)ethanamine (CID 116947211) is 2,2,2-trifluoro-1-(6-methyl-1,3-benzodioxol-5-yl)ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-1-(6-methyl-1,3-benzodioxol-5-yl)ethanamine?
The canonical SMILES for 2,2,2-trifluoro-1-(6-methyl-1,3-benzodioxol-5-yl)ethanamine is Cc1cc2c(cc1C(N)C(F)(F)F)OCO2.
What is the InChIKey of 2,2,2-trifluoro-1-(6-methyl-1,3-benzodioxol-5-yl)ethanamine?
The InChIKey is OOMMDJPRZRATSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2/c1-5-2-7-8(16-4-15-7)3-6(5)9(14)10(11,12)13/h2-3,9H,4,14H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(6-methyl-1,3-benzodioxol-5-yl)ethanamine?
2,2,2-trifluoro-1-(6-methyl-1,3-benzodioxol-5-yl)ethanamine has a molecular weight of 233.19 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(6-methyl-1,3-benzodioxol-5-yl)ethanamine is sourced from PubChem (CID 116947211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).