2-methyl-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-2-amine

C14H18F3NO2 — CID 117467237

IUPAC2-methyl-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-2-amine
SMILESCC(C)(N)Cc1ccc(C(F)(F)F)c2c1OCCCO2
InChIInChI=1S/C14H18F3NO2/c1-13(2,18)8-9-4-5-10(14(15,16)17)12-11(9)19-6-3-7-20-12/h4-5H,3,6-8,18H2,1-2H3
InChIKeyRLBOTDZFAKZVMF-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.15
Rot. Bonds2

About 2-methyl-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-2-amine

2-methyl-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-2-amine (PubChem CID 117467237) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-methyl-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-2-amine
PubChem CID117467237
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name2-methyl-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-2-amine
SMILESCC(C)(N)Cc1ccc(C(F)(F)F)c2c1OCCCO2
InChIInChI=1S/C14H18F3NO2/c1-13(2,18)8-9-4-5-10(14(15,16)17)12-11(9)19-6-3-7-20-12/h4-5H,3,6-8,18H2,1-2H3
InChIKeyRLBOTDZFAKZVMF-UHFFFAOYSA-N
XLogP3.15
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

O-[2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]ethyl]hydroxylamine
CID 117443843
2-amino-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid
CID 117490547
2-[[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]methyl]pyrrolidine
CID 117485440
2-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid
CID 117489474
2-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]acetonitrile
CID 84801945
3-amino-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-1-one
CID 117467121
3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]butan-1-amine
CID 117467255
1-(7-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
CID 117432784
3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanal
CID 117404236
2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-amine
CID 86277095
2-amino-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid
CID 117470297
5-methyl-8-(trifluoromethyl)-3,4-dihydro-2H-chromene
CID 134208901

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-2-amine?
The IUPAC name of 2-methyl-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-2-amine (CID 117467237) is 2-methyl-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-2-amine.
What is the SMILES notation for 2-methyl-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-2-amine?
The canonical SMILES for 2-methyl-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-2-amine is CC(C)(N)Cc1ccc(C(F)(F)F)c2c1OCCCO2.
What is the InChIKey of 2-methyl-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-2-amine?
The InChIKey is RLBOTDZFAKZVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-13(2,18)8-9-4-5-10(14(15,16)17)12-11(9)19-6-3-7-20-12/h4-5H,3,6-8,18H2,1-2H3.
What are the key properties of 2-methyl-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-2-amine?
2-methyl-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-2-amine has a molecular weight of 289.30 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-2-amine is sourced from PubChem (CID 117467237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).