7-[2-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene

C15H15F4NO — CID 171973824

IUPAC7-[2-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCN1C2C=C(c3cccc(C(F)(F)F)c3F)CC1COC2
InChIInChI=1S/C15H15F4NO/c1-20-10-5-9(6-11(20)8-21-7-10)12-3-2-4-13(14(12)16)15(17,18)19/h2-5,10-11H,6-8H2,1H3
InChIKeyXCINEQDIKIELSH-UHFFFAOYSA-N
MW301.28 g/mol
LogP3.33
Rot. Bonds1

About 7-[2-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene

7-[2-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171973824) has the molecular formula C15H15F4NO and a molecular weight of 301.28 g/mol. Its IUPAC name is 7-[2-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-[2-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171973824
Molecular FormulaC15H15F4NO
Molecular Weight301.28 g/mol
Exact Mass301.11
IUPAC Name7-[2-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCN1C2C=C(c3cccc(C(F)(F)F)c3F)CC1COC2
InChIInChI=1S/C15H15F4NO/c1-20-10-5-9(6-11(20)8-21-7-10)12-3-2-4-13(14(12)16)15(17,18)19/h2-5,10-11H,6-8H2,1H3
InChIKeyXCINEQDIKIELSH-UHFFFAOYSA-N
XLogP3.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-[2-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene with MolForge

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Related Compounds

7-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171973471
9-methyl-7-(3-phenylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171973196
9-methyl-7-[4-(trifluoromethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171973865
tert-butyl 7-(2,3-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971987
9-methyl-7-(5-phenylthiophen-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171974362
9-methyl-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171973585
7-(3,4-difluoro-5-methoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171975139
9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965524
tert-butyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoate
CID 171972474
tert-butyl 7-[4-fluoro-2-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968835
tert-butyl 7-[4-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970346
benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967473

Frequently Asked Questions

What is the IUPAC name of 7-[2-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-[2-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171973824) is 7-[2-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-[2-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-[2-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene is CN1C2C=C(c3cccc(C(F)(F)F)c3F)CC1COC2.
What is the InChIKey of 7-[2-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is XCINEQDIKIELSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4NO/c1-20-10-5-9(6-11(20)8-21-7-10)12-3-2-4-13(14(12)16)15(17,18)19/h2-5,10-11H,6-8H2,1H3.
What are the key properties of 7-[2-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
7-[2-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 301.28 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171973824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).