3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine

C13H16F3NO2 — CID 117439913

IUPAC3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
SMILESCC(CCN)c1cc2c(cc1C(F)(F)F)OCCO2
InChIInChI=1S/C13H16F3NO2/c1-8(2-3-17)9-6-11-12(19-5-4-18-11)7-10(9)13(14,15)16/h6-8H,2-5,17H2,1H3
InChIKeyXEZIQYZGSGKKAT-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.93
Rot. Bonds3

About 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine

3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine (PubChem CID 117439913) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine.

Molecular Properties

Compound Name3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
PubChem CID117439913
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
SMILESCC(CCN)c1cc2c(cc1C(F)(F)F)OCCO2
InChIInChI=1S/C13H16F3NO2/c1-8(2-3-17)9-6-11-12(19-5-4-18-11)7-10(9)13(14,15)16/h6-8H,2-5,17H2,1H3
InChIKeyXEZIQYZGSGKKAT-UHFFFAOYSA-N
XLogP2.93
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
CID 117356386
2-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanol
CID 84711057
3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]butan-1-amine
CID 117467255
2-(methylamino)-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanol
CID 117443834
3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine
CID 117396093
3-amino-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid
CID 117470290
1-[1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropyl]ethanamine
CID 117463445
7-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117298496
4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117439882
3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
CID 117342903
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
CID 117323253
[1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine
CID 117485431

Frequently Asked Questions

What is the IUPAC name of 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine?
The IUPAC name of 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine (CID 117439913) is 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine.
What is the SMILES notation for 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine?
The canonical SMILES for 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine is CC(CCN)c1cc2c(cc1C(F)(F)F)OCCO2.
What is the InChIKey of 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine?
The InChIKey is XEZIQYZGSGKKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-8(2-3-17)9-6-11-12(19-5-4-18-11)7-10(9)13(14,15)16/h6-8H,2-5,17H2,1H3.
What are the key properties of 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine?
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine has a molecular weight of 275.27 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine is sourced from PubChem (CID 117439913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).