N-methyl-1-[9-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]azetidin-3-amine

C19H19F3N2O — CID 70621386

IUPACN-methyl-1-[9-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]azetidin-3-amine
SMILESCNC1CN(C2c3cc(C(F)(F)F)ccc3COc3ccccc32)C1
InChIInChI=1S/C19H19F3N2O/c1-23-14-9-24(10-14)18-15-4-2-3-5-17(15)25-11-12-6-7-13(8-16(12)18)19(20,21)22/h2-8,14,18,23H,9-11H2,1H3
InChIKeyQSDORCYGCHJKDZ-UHFFFAOYSA-N
MW348.37 g/mol
LogP3.59
Rot. Bonds2

About N-methyl-1-[9-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]azetidin-3-amine

N-methyl-1-[9-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]azetidin-3-amine (PubChem CID 70621386) has the molecular formula C19H19F3N2O and a molecular weight of 348.37 g/mol. Its IUPAC name is N-methyl-1-[9-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]azetidin-3-amine.

Molecular Properties

Compound NameN-methyl-1-[9-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]azetidin-3-amine
PubChem CID70621386
Molecular FormulaC19H19F3N2O
Molecular Weight348.37 g/mol
Exact Mass348.14
IUPAC NameN-methyl-1-[9-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]azetidin-3-amine
SMILESCNC1CN(C2c3cc(C(F)(F)F)ccc3COc3ccccc32)C1
InChIInChI=1S/C19H19F3N2O/c1-23-14-9-24(10-14)18-15-4-2-3-5-17(15)25-11-12-6-7-13(8-16(12)18)19(20,21)22/h2-8,14,18,23H,9-11H2,1H3
InChIKeyQSDORCYGCHJKDZ-UHFFFAOYSA-N
XLogP3.59
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[9-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]azetidin-3-amine?
The IUPAC name of N-methyl-1-[9-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]azetidin-3-amine (CID 70621386) is N-methyl-1-[9-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]azetidin-3-amine.
What is the SMILES notation for N-methyl-1-[9-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]azetidin-3-amine?
The canonical SMILES for N-methyl-1-[9-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]azetidin-3-amine is CNC1CN(C2c3cc(C(F)(F)F)ccc3COc3ccccc32)C1.
What is the InChIKey of N-methyl-1-[9-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]azetidin-3-amine?
The InChIKey is QSDORCYGCHJKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O/c1-23-14-9-24(10-14)18-15-4-2-3-5-17(15)25-11-12-6-7-13(8-16(12)18)19(20,21)22/h2-8,14,18,23H,9-11H2,1H3.
What are the key properties of N-methyl-1-[9-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]azetidin-3-amine?
N-methyl-1-[9-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]azetidin-3-amine has a molecular weight of 348.37 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[9-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]azetidin-3-amine is sourced from PubChem (CID 70621386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).