3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-amine

C12H14F3NO2 — CID 117406699

IUPAC3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-amine
SMILESNCCCc1c(C(F)(F)F)ccc2c1OCCO2
InChIInChI=1S/C12H14F3NO2/c13-12(14,15)9-3-4-10-11(18-7-6-17-10)8(9)2-1-5-16/h3-4H,1-2,5-7,16H2
InChIKeyOPLURNHEMNOCOQ-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.37
Rot. Bonds3

About 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-amine

3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-amine (PubChem CID 117406699) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-amine.

Molecular Properties

Compound Name3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-amine
PubChem CID117406699
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-amine
SMILESNCCCc1c(C(F)(F)F)ccc2c1OCCO2
InChIInChI=1S/C12H14F3NO2/c13-12(14,15)9-3-4-10-11(18-7-6-17-10)8(9)2-1-5-16/h3-4H,1-2,5-7,16H2
InChIKeyOPLURNHEMNOCOQ-UHFFFAOYSA-N
XLogP2.37
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methanamine
CID 84696406
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal
CID 117404235
3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117329952
3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117343355
4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117439882
2-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanol
CID 84711051
3-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117470303
3-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117354974
2-(3-aminopropyl)-3-(trifluoromethyl)phenol
CID 117311849
3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine
CID 117403455
3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117356330
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117356326

Frequently Asked Questions

What is the IUPAC name of 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-amine?
The IUPAC name of 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-amine (CID 117406699) is 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-amine.
What is the SMILES notation for 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-amine?
The canonical SMILES for 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-amine is NCCCc1c(C(F)(F)F)ccc2c1OCCO2.
What is the InChIKey of 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-amine?
The InChIKey is OPLURNHEMNOCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c13-12(14,15)9-3-4-10-11(18-7-6-17-10)8(9)2-1-5-16/h3-4H,1-2,5-7,16H2.
What are the key properties of 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-amine?
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-amine has a molecular weight of 261.24 g/mol, XLogP of 2.37, 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-5-yl]propan-1-amine is sourced from PubChem (CID 117406699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).