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

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

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Related Compounds

1-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]cyclopropan-1-amine
CID 117371333
1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopropan-1-amine
CID 84810040
[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methanamine
CID 84701271
O-[2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]hydroxylamine
CID 117411889
4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117439882
2-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanamine
CID 117386152
[1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine
CID 117485431
1-[[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]cyclopropan-1-amine
CID 117417390
1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
CID 117293533
2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanol
CID 117398994
8-(1-isocyanatocyclopropyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117482116
[1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine
CID 117496246

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).