7-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene

C16H18F3NO2 — CID 171973471

IUPAC7-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCOc1ccc(C2=CC3COCC(C2)N3C)cc1C(F)(F)F
InChIInChI=1S/C16H18F3NO2/c1-20-12-5-11(6-13(20)9-22-8-12)10-3-4-15(21-2)14(7-10)16(17,18)19/h3-5,7,12-13H,6,8-9H2,1-2H3
InChIKeyLPSKQVWYPKRPAV-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.20
Rot. Bonds2

About 7-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene

7-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171973471) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 7-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171973471
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name7-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCOc1ccc(C2=CC3COCC(C2)N3C)cc1C(F)(F)F
InChIInChI=1S/C16H18F3NO2/c1-20-12-5-11(6-13(20)9-22-8-12)10-3-4-15(21-2)14(7-10)16(17,18)19/h3-5,7,12-13H,6,8-9H2,1-2H3
InChIKeyLPSKQVWYPKRPAV-UHFFFAOYSA-N
XLogP3.20
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(3,4-difluoro-5-methoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171975139
9-methyl-7-[4-(trifluoromethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171973865
7-(3,5-dimethoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171974924
9-methyl-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171973585
8-benzyl-3-[4-methoxy-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171969114
7-[2-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171973824
9-methyl-7-(3-phenylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171973196
tert-butyl 7-(3,4-dimethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970219
9-benzyl-7-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969152
tert-butyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoate
CID 171972474
8-methyl-3-[3-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171975237
tert-butyl 7-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968563

Frequently Asked Questions

What is the IUPAC name of 7-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171973471) is 7-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene is COc1ccc(C2=CC3COCC(C2)N3C)cc1C(F)(F)F.
What is the InChIKey of 7-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is LPSKQVWYPKRPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO2/c1-20-12-5-11(6-13(20)9-22-8-12)10-3-4-15(21-2)14(7-10)16(17,18)19/h3-5,7,12-13H,6,8-9H2,1-2H3.
What are the key properties of 7-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
7-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 313.32 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171973471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).