N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(trifluoromethyl)cyclopropan-1-amine

C14H16F3NO2 — CID 106210790

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(trifluoromethyl)cyclopropan-1-amine
SMILESFC(F)(F)C1(NCc2cccc3c2OCCCO3)CC1
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)13(5-6-13)18-9-10-3-1-4-11-12(10)20-8-2-7-19-11/h1,3-4,18H,2,5-9H2
InChIKeyLHSHRGJNMOPKDA-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.03
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(trifluoromethyl)cyclopropan-1-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(trifluoromethyl)cyclopropan-1-amine (PubChem CID 106210790) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(trifluoromethyl)cyclopropan-1-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(trifluoromethyl)cyclopropan-1-amine
PubChem CID106210790
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(trifluoromethyl)cyclopropan-1-amine
SMILESFC(F)(F)C1(NCc2cccc3c2OCCCO3)CC1
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)13(5-6-13)18-9-10-3-1-4-11-12(10)20-8-2-7-19-11/h1,3-4,18H,2,5-9H2
InChIKeyLHSHRGJNMOPKDA-UHFFFAOYSA-N
XLogP3.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclopropyl]methanol
CID 115763090
[1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclobutyl]methanol
CID 115733325
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
CID 133385479
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-(trifluoromethyl)pyridin-2-amine
CID 133385590
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methyloxan-3-amine
CID 103897407
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107266965
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine
CID 43583268
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine
CID 43583310
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline
CID 43583399
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79351879
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclohexan-1-ol
CID 43583461
2-fluoro-6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]aniline
CID 114159735

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(trifluoromethyl)cyclopropan-1-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(trifluoromethyl)cyclopropan-1-amine (CID 106210790) is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(trifluoromethyl)cyclopropan-1-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(trifluoromethyl)cyclopropan-1-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(trifluoromethyl)cyclopropan-1-amine is FC(F)(F)C1(NCc2cccc3c2OCCCO3)CC1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(trifluoromethyl)cyclopropan-1-amine?
The InChIKey is LHSHRGJNMOPKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c15-14(16,17)13(5-6-13)18-9-10-3-1-4-11-12(10)20-8-2-7-19-11/h1,3-4,18H,2,5-9H2.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(trifluoromethyl)cyclopropan-1-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(trifluoromethyl)cyclopropan-1-amine has a molecular weight of 287.28 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(trifluoromethyl)cyclopropan-1-amine is sourced from PubChem (CID 106210790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).