N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine

C20H22F3NO2 — CID 112831466

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCC(NC(C)c1ccc2c(c1)OCCCO2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H22F3NO2/c1-13(15-5-3-6-17(11-15)20(21,22)23)24-14(2)16-7-8-18-19(12-16)26-10-4-9-25-18/h3,5-8,11-14,24H,4,9-10H2,1-2H3
InChIKeyKXGQHJSAHVMIML-UHFFFAOYSA-N
MW365.40 g/mol
LogP5.28
Rot. Bonds4

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 112831466) has the molecular formula C20H22F3NO2 and a molecular weight of 365.40 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
PubChem CID112831466
Molecular FormulaC20H22F3NO2
Molecular Weight365.40 g/mol
Exact Mass365.16
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCC(NC(C)c1ccc2c(c1)OCCCO2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H22F3NO2/c1-13(15-5-3-6-17(11-15)20(21,22)23)24-14(2)16-7-8-18-19(12-16)26-10-4-9-25-18/h3,5-8,11-14,24H,4,9-10H2,1-2H3
InChIKeyKXGQHJSAHVMIML-UHFFFAOYSA-N
XLogP5.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.40
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(furan-2-yl)ethyl]ethanamine
CID 43535500
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-1-thiophen-2-ylethyl]ethanamine
CID 81388204
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-thiophen-2-ylethyl]ethanamine
CID 81389427
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 9116458
(1S)-1-cyclohexyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]ethanamine
CID 81390965
N-[(1S)-1-(furan-2-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 81403701
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline
CID 43194260
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanamide
CID 78858150
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55580859
(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,6-difluoroaniline
CID 43123968
(2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol
CID 103922577

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine (CID 112831466) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine is CC(NC(C)c1ccc2c(c1)OCCCO2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is KXGQHJSAHVMIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO2/c1-13(15-5-3-6-17(11-15)20(21,22)23)24-14(2)16-7-8-18-19(12-16)26-10-4-9-25-18/h3,5-8,11-14,24H,4,9-10H2,1-2H3.
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 365.40 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 112831466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).