N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine

C12H14F3NO2 — CID 63226050

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine
SMILESCC(NCCC(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14F3NO2/c1-8(16-5-4-12(13,14)15)9-2-3-10-11(6-9)18-7-17-10/h2-3,6,8,16H,4-5,7H2,1H3
InChIKeyBGSHAAJHDAQEKN-UHFFFAOYSA-N
MW261.24 g/mol
LogP3.02
Rot. Bonds4

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 63226050) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine
PubChem CID63226050
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine
SMILESCC(NCCC(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14F3NO2/c1-8(16-5-4-12(13,14)15)9-2-3-10-11(6-9)18-7-17-10/h2-3,6,8,16H,4-5,7H2,1H3
InChIKeyBGSHAAJHDAQEKN-UHFFFAOYSA-N
XLogP3.02
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylpropan-1-amine
CID 113348615
1-(1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)ethanamine
CID 82711448
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381
1-(1,3-benzodioxol-5-yl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43689420
N-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 63314707
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)ethanamine
CID 43298420
1-(1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 43689423
1-(1,3-benzodioxol-5-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 113348671
1-(1,3-benzodioxol-5-yl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine
CID 103904485

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine (CID 63226050) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine is CC(NCCC(F)(F)F)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is BGSHAAJHDAQEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-8(16-5-4-12(13,14)15)9-2-3-10-11(6-9)18-7-17-10/h2-3,6,8,16H,4-5,7H2,1H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 261.24 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 63226050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).