3-(1,3-benzodioxol-5-yloxy)-4,4,4-trifluorobutan-1-amine

C11H12F3NO3 — CID 43753320

IUPAC3-(1,3-benzodioxol-5-yloxy)-4,4,4-trifluorobutan-1-amine
SMILESNCCC(Oc1ccc2c(c1)OCO2)C(F)(F)F
InChIInChI=1S/C11H12F3NO3/c12-11(13,14)10(3-4-15)18-7-1-2-8-9(5-7)17-6-16-8/h1-2,5,10H,3-4,6,15H2
InChIKeyLQDUZEWPRXEYJE-UHFFFAOYSA-N
MW263.22 g/mol
LogP2.07
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yloxy)-4,4,4-trifluorobutan-1-amine

3-(1,3-benzodioxol-5-yloxy)-4,4,4-trifluorobutan-1-amine (PubChem CID 43753320) has the molecular formula C11H12F3NO3 and a molecular weight of 263.22 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxy)-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxy)-4,4,4-trifluorobutan-1-amine
PubChem CID43753320
Molecular FormulaC11H12F3NO3
Molecular Weight263.22 g/mol
Exact Mass263.08
IUPAC Name3-(1,3-benzodioxol-5-yloxy)-4,4,4-trifluorobutan-1-amine
SMILESNCCC(Oc1ccc2c(c1)OCO2)C(F)(F)F
InChIInChI=1S/C11H12F3NO3/c12-11(13,14)10(3-4-15)18-7-1-2-8-9(5-7)17-6-16-8/h1-2,5,10H,3-4,6,15H2
InChIKeyLQDUZEWPRXEYJE-UHFFFAOYSA-N
XLogP2.07
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yloxy)propan-1-amine
CID 22688832
3-(6-bromonaphthalen-2-yl)oxy-4,4,4-trifluorobutan-1-amine
CID 43753369
5-(2-bromo-3,3,3-trifluoropropoxy)-1,3-benzodioxole
CID 64757101
1,3-benzodioxol-5-yl 2-aminoacetate
CID 82112116
2-(1,3-benzodioxol-5-yloxy)butanamide
CID 62901253
ethyl 2-(1,3-benzodioxol-5-yloxy)-2,2-difluoroacetate
CID 66452196
2-[2-[2-(1,3-benzodioxol-5-yloxy)ethoxy]ethoxy]ethanamine
CID 82353580
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine
CID 66511042
(3R)-3-(1,3-benzodioxol-5-yloxy)butanoic acid
CID 93105125
1-(1,3-benzodioxol-5-yloxy)propan-2-amine
CID 21474843
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxy)-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxy)-4,4,4-trifluorobutan-1-amine (CID 43753320) is 3-(1,3-benzodioxol-5-yloxy)-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxy)-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxy)-4,4,4-trifluorobutan-1-amine is NCCC(Oc1ccc2c(c1)OCO2)C(F)(F)F.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxy)-4,4,4-trifluorobutan-1-amine?
The InChIKey is LQDUZEWPRXEYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c12-11(13,14)10(3-4-15)18-7-1-2-8-9(5-7)17-6-16-8/h1-2,5,10H,3-4,6,15H2.
What are the key properties of 3-(1,3-benzodioxol-5-yloxy)-4,4,4-trifluorobutan-1-amine?
3-(1,3-benzodioxol-5-yloxy)-4,4,4-trifluorobutan-1-amine has a molecular weight of 263.22 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxy)-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 43753320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).