1-[[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methyl]cyclopropan-1-amine

C14H16F3NO2 — CID 117463429

IUPAC1-[[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methyl]cyclopropan-1-amine
SMILESNC1(Cc2cc3c(cc2C(F)(F)F)OCCCO3)CC1
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)10-7-12-11(19-4-1-5-20-12)6-9(10)8-13(18)2-3-13/h6-7H,1-5,8,18H2
InChIKeyQFAHSLCMLIJFOM-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.90
Rot. Bonds2

About 1-[[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methyl]cyclopropan-1-amine

1-[[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methyl]cyclopropan-1-amine (PubChem CID 117463429) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-[[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methyl]cyclopropan-1-amine
PubChem CID117463429
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name1-[[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methyl]cyclopropan-1-amine
SMILESNC1(Cc2cc3c(cc2C(F)(F)F)OCCCO3)CC1
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)10-7-12-11(19-4-1-5-20-12)6-9(10)8-13(18)2-3-13/h6-7H,1-5,8,18H2
InChIKeyQFAHSLCMLIJFOM-UHFFFAOYSA-N
XLogP2.90
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methyl]cyclopropan-1-amine?
The IUPAC name of 1-[[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methyl]cyclopropan-1-amine (CID 117463429) is 1-[[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methyl]cyclopropan-1-amine.
What is the SMILES notation for 1-[[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methyl]cyclopropan-1-amine?
The canonical SMILES for 1-[[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methyl]cyclopropan-1-amine is NC1(Cc2cc3c(cc2C(F)(F)F)OCCCO3)CC1.
What is the InChIKey of 1-[[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methyl]cyclopropan-1-amine?
The InChIKey is QFAHSLCMLIJFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c15-14(16,17)10-7-12-11(19-4-1-5-20-12)6-9(10)8-13(18)2-3-13/h6-7H,1-5,8,18H2.
What are the key properties of 1-[[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methyl]cyclopropan-1-amine?
1-[[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methyl]cyclopropan-1-amine has a molecular weight of 287.28 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methyl]cyclopropan-1-amine is sourced from PubChem (CID 117463429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).