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

C13H14F3NO2 — CID 84810040

IUPAC1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopropan-1-amine
SMILESNC1(c2cc3c(cc2C(F)(F)F)OCCCO3)CC1
InChIInChI=1S/C13H14F3NO2/c14-13(15,16)9-7-11-10(18-4-1-5-19-11)6-8(9)12(17)2-3-12/h6-7H,1-5,17H2
InChIKeyZJPDYGTVIREJRW-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.81
Rot. Bonds1

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

1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopropan-1-amine (PubChem CID 84810040) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopropan-1-amine
PubChem CID84810040
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopropan-1-amine
SMILESNC1(c2cc3c(cc2C(F)(F)F)OCCCO3)CC1
InChIInChI=1S/C13H14F3NO2/c14-13(15,16)9-7-11-10(18-4-1-5-19-11)6-8(9)12(17)2-3-12/h6-7H,1-5,17H2
InChIKeyZJPDYGTVIREJRW-UHFFFAOYSA-N
XLogP2.81
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclobutan-1-amine
CID 117417412
1-[[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methyl]cyclopropan-1-amine
CID 117463429
[1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine
CID 117485431
8-(1-isocyanatocyclopropyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117482116
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopentan-1-amine
CID 117496953
[1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine
CID 117496246
1-[1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropyl]ethanamine
CID 117463445
2-methyl-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrolidine
CID 117463453
7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine
CID 117482111
1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid
CID 117465469
4-(1-aminocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol
CID 117406727
4-(1-aminocyclobutyl)-5-(trifluoromethyl)benzene-1,2-diol
CID 117369621

Frequently Asked Questions

What is the IUPAC name of 1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopropan-1-amine?
The IUPAC name of 1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopropan-1-amine (CID 84810040) is 1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopropan-1-amine.
What is the SMILES notation for 1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopropan-1-amine?
The canonical SMILES for 1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopropan-1-amine is NC1(c2cc3c(cc2C(F)(F)F)OCCCO3)CC1.
What is the InChIKey of 1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopropan-1-amine?
The InChIKey is ZJPDYGTVIREJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c14-13(15,16)9-7-11-10(18-4-1-5-19-11)6-8(9)12(17)2-3-12/h6-7H,1-5,17H2.
What are the key properties of 1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopropan-1-amine?
1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopropan-1-amine has a molecular weight of 273.25 g/mol, XLogP of 2.81, 1 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]cyclopropan-1-amine is sourced from PubChem (CID 84810040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).