1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanamine

C12H16FNO2 — CID 84689779

IUPAC1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanamine
SMILESCC(N)c1cc2c(cc1C(C)(C)F)OCO2
InChIInChI=1S/C12H16FNO2/c1-7(14)8-4-10-11(16-6-15-10)5-9(8)12(2,3)13/h4-5,7H,6,14H2,1-3H3
InChIKeyAUFRNCSWOYAJNI-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.64
Rot. Bonds2

About 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanamine

1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanamine (PubChem CID 84689779) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanamine
PubChem CID84689779
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanamine
SMILESCC(N)c1cc2c(cc1C(C)(C)F)OCO2
InChIInChI=1S/C12H16FNO2/c1-7(14)8-4-10-11(16-6-15-10)5-9(8)12(2,3)13/h4-5,7H,6,14H2,1-3H3
InChIKeyAUFRNCSWOYAJNI-UHFFFAOYSA-N
XLogP2.64
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanol
CID 84690463
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-2-(methylamino)ethanol
CID 117391092
6-[(1S)-1-aminoethyl]-1,3-benzodioxol-5-amine
CID 55255862
5-bromo-6-(2-fluoropropan-2-yl)-1,3-benzodioxole
CID 84710382
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]propan-2-ol
CID 117353229
2,2,2-trifluoro-1-(6-methyl-1,3-benzodioxol-5-yl)ethanamine
CID 116947211
4-amino-4-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]butanoic acid
CID 117463327
1-(6-chloro-1,3-benzodioxol-4-yl)ethanamine
CID 58707338
methyl 2-hydroxy-2-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]acetate
CID 117445672
3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid
CID 117453604
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171250775
1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 84692547

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanamine?
The IUPAC name of 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanamine (CID 84689779) is 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanamine.
What is the SMILES notation for 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanamine?
The canonical SMILES for 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanamine is CC(N)c1cc2c(cc1C(C)(C)F)OCO2.
What is the InChIKey of 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanamine?
The InChIKey is AUFRNCSWOYAJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-7(14)8-4-10-11(16-6-15-10)5-9(8)12(2,3)13/h4-5,7H,6,14H2,1-3H3.
What are the key properties of 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanamine?
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanamine has a molecular weight of 225.26 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanamine is sourced from PubChem (CID 84689779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).