3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]butan-1-amine

C14H18F3NO2 — CID 117467255

IUPAC3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]butan-1-amine
SMILESCC(CCN)c1ccc(C(F)(F)F)c2c1OCCCO2
InChIInChI=1S/C14H18F3NO2/c1-9(5-6-18)10-3-4-11(14(15,16)17)13-12(10)19-7-2-8-20-13/h3-4,9H,2,5-8,18H2,1H3
InChIKeyMRWCBPPYAPOXEA-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.32
Rot. Bonds3

About 3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]butan-1-amine

3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]butan-1-amine (PubChem CID 117467255) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]butan-1-amine.

Molecular Properties

Compound Name3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]butan-1-amine
PubChem CID117467255
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]butan-1-amine
SMILESCC(CCN)c1ccc(C(F)(F)F)c2c1OCCCO2
InChIInChI=1S/C14H18F3NO2/c1-9(5-6-18)10-3-4-11(14(15,16)17)13-12(10)19-7-2-8-20-13/h3-4,9H,2,5-8,18H2,1H3
InChIKeyMRWCBPPYAPOXEA-UHFFFAOYSA-N
XLogP3.32
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]butan-1-amine?
The IUPAC name of 3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]butan-1-amine (CID 117467255) is 3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]butan-1-amine.
What is the SMILES notation for 3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]butan-1-amine?
The canonical SMILES for 3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]butan-1-amine is CC(CCN)c1ccc(C(F)(F)F)c2c1OCCCO2.
What is the InChIKey of 3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]butan-1-amine?
The InChIKey is MRWCBPPYAPOXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-9(5-6-18)10-3-4-11(14(15,16)17)13-12(10)19-7-2-8-20-13/h3-4,9H,2,5-8,18H2,1H3.
What are the key properties of 3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]butan-1-amine?
3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]butan-1-amine has a molecular weight of 289.30 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]butan-1-amine is sourced from PubChem (CID 117467255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).