N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]propan-1-amine

C20H20F3NO — CID 154349379

IUPACN,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]propan-1-amine
SMILESCN(C)CCCC1=Cc2cc(C(F)(F)F)ccc2Oc2ccccc21
InChIInChI=1S/C20H20F3NO/c1-24(2)11-5-6-14-12-15-13-16(20(21,22)23)9-10-18(15)25-19-8-4-3-7-17(14)19/h3-4,7-10,12-13H,5-6,11H2,1-2H3
InChIKeyCXOMJJHLHOTYMY-UHFFFAOYSA-N
MW347.38 g/mol
LogP5.69
Rot. Bonds4

About N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]propan-1-amine

N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]propan-1-amine (PubChem CID 154349379) 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-6-yl]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]propan-1-amine
PubChem CID154349379
Molecular FormulaC20H20F3NO
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC NameN,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]propan-1-amine
SMILESCN(C)CCCC1=Cc2cc(C(F)(F)F)ccc2Oc2ccccc21
InChIInChI=1S/C20H20F3NO/c1-24(2)11-5-6-14-12-15-13-16(20(21,22)23)9-10-18(15)25-19-8-4-3-7-17(14)19/h3-4,7-10,12-13H,5-6,11H2,1-2H3
InChIKeyCXOMJJHLHOTYMY-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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Related Compounds

N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-5-yl]propan-1-amine
CID 160826169
6-(bromomethyl)-2-(trifluoromethyl)benzo[b][1]benzoxepine;[2-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]methanol
CID 162142954
1-benzo[b][1]benzoxepin-5-yl-N-methylmethanamine
CID 10037165
N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 91610944
1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-N,N-dimethylmethanamine
CID 10016815
2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N,N-dimethylethanamine
CID 14476080
N,N-dimethyl-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-1-amine
CID 170865959
N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine
CID 6419718
6-(4-butylpiperazin-1-yl)-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine
CID 10179297
1-(benzo[b][1]benzoxepin-5-ylmethyl)pyrrole
CID 140972808
3-tert-butylbenzo[b][1]benzoxepine-5-carboxylic acid
CID 18663615
4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzoic acid
CID 67007559

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]propan-1-amine (CID 154349379) is N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]propan-1-amine is CN(C)CCCC1=Cc2cc(C(F)(F)F)ccc2Oc2ccccc21.
What is the InChIKey of N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]propan-1-amine?
The InChIKey is CXOMJJHLHOTYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO/c1-24(2)11-5-6-14-12-15-13-16(20(21,22)23)9-10-18(15)25-19-8-4-3-7-17(14)19/h3-4,7-10,12-13H,5-6,11H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]propan-1-amine?
N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-6-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-6-yl]propan-1-amine is sourced from PubChem (CID 154349379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).