N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-5-yl]propan-1-amine

C20H20F3NO — CID 160826169

IUPACN,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-5-yl]propan-1-amine
SMILESCN(C)CCCC1=Cc2ccccc2Oc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H20F3NO/c1-24(2)11-5-7-14-12-15-6-3-4-8-18(15)25-19-10-9-16(13-17(14)19)20(21,22)23/h3-4,6,8-10,12-13H,5,7,11H2,1-2H3
InChIKeySGETVWFCWMGTTM-UHFFFAOYSA-N
MW347.38 g/mol
LogP5.69
Rot. Bonds4

About N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-5-yl]propan-1-amine

N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-5-yl]propan-1-amine (PubChem CID 160826169) has the molecular formula C20H20F3NO and a molecular weight of 347.38 g/mol. Its IUPAC name is N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-5-yl]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-5-yl]propan-1-amine
PubChem CID160826169
Molecular FormulaC20H20F3NO
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC NameN,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-5-yl]propan-1-amine
SMILESCN(C)CCCC1=Cc2ccccc2Oc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H20F3NO/c1-24(2)11-5-7-14-12-15-6-3-4-8-18(15)25-19-10-9-16(13-17(14)19)20(21,22)23/h3-4,6,8-10,12-13H,5,7,11H2,1-2H3
InChIKeySGETVWFCWMGTTM-UHFFFAOYSA-N
XLogP5.69
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.38
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-5-yl]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-5-yl]propan-1-amine (CID 160826169) is N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-5-yl]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-5-yl]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-5-yl]propan-1-amine is CN(C)CCCC1=Cc2ccccc2Oc2ccc(C(F)(F)F)cc21.
What is the InChIKey of N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-5-yl]propan-1-amine?
The InChIKey is SGETVWFCWMGTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO/c1-24(2)11-5-7-14-12-15-6-3-4-8-18(15)25-19-10-9-16(13-17(14)19)20(21,22)23/h3-4,6,8-10,12-13H,5,7,11H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-5-yl]propan-1-amine?
N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-5-yl]propan-1-amine has a molecular weight of 347.38 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-5-yl]propan-1-amine is sourced from PubChem (CID 160826169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).