2-(1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine

C17H16F3NO2 — CID 83973945

IUPAC2-(1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILESNCC(Cc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16F3NO2/c18-17(19,20)14-3-1-2-11(7-14)6-13(9-21)12-4-5-15-16(8-12)23-10-22-15/h1-5,7-8,13H,6,9-10,21H2
InChIKeyYFRNEFMAJUFSQZ-UHFFFAOYSA-N
MW323.31 g/mol
LogP3.72
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine

2-(1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 83973945) has the molecular formula C17H16F3NO2 and a molecular weight of 323.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID83973945
Molecular FormulaC17H16F3NO2
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILESNCC(Cc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16F3NO2/c18-17(19,20)14-3-1-2-11(7-14)6-13(9-21)12-4-5-15-16(8-12)23-10-22-15/h1-5,7-8,13H,6,9-10,21H2
InChIKeyYFRNEFMAJUFSQZ-UHFFFAOYSA-N
XLogP3.72
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)propan-1-amine
CID 82140472
2-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 79422492
2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propan-1-amine
CID 83973950
3-(4-tert-butylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 82140141
2-[3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 20546638
4-[3-amino-2-(1,3-benzodioxol-5-yl)propyl]-2-ethoxyphenol
CID 83973932
2-cyclopentyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 112569664
1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 4022492
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 27519093
2-(3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 79422480
(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine (CID 83973945) is 2-(1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine is NCC(Cc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is YFRNEFMAJUFSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2/c18-17(19,20)14-3-1-2-11(7-14)6-13(9-21)12-4-5-15-16(8-12)23-10-22-15/h1-5,7-8,13H,6,9-10,21H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
2-(1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 323.31 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 83973945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).