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

C15H16F3NO — CID 171974962

IUPAC7-[2-methyl-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCc1c(C2=CC3COCC(C2)N3)cccc1C(F)(F)F
InChIInChI=1S/C15H16F3NO/c1-9-13(3-2-4-14(9)15(16,17)18)10-5-11-7-20-8-12(6-10)19-11/h2-5,11-12,19H,6-8H2,1H3
InChIKeyIELNLDRVVUIBKV-UHFFFAOYSA-N
MW283.29 g/mol
LogP3.16
Rot. Bonds1

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

7-[2-methyl-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171974962) has the molecular formula C15H16F3NO and a molecular weight of 283.29 g/mol. Its IUPAC name is 7-[2-methyl-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-[2-methyl-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171974962
Molecular FormulaC15H16F3NO
Molecular Weight283.29 g/mol
Exact Mass283.12
IUPAC Name7-[2-methyl-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCc1c(C2=CC3COCC(C2)N3)cccc1C(F)(F)F
InChIInChI=1S/C15H16F3NO/c1-9-13(3-2-4-14(9)15(16,17)18)10-5-11-7-20-8-12(6-10)19-11/h2-5,11-12,19H,6-8H2,1H3
InChIKeyIELNLDRVVUIBKV-UHFFFAOYSA-N
XLogP3.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[2-methyl-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-[2-methyl-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171974962) is 7-[2-methyl-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-[2-methyl-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-[2-methyl-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is Cc1c(C2=CC3COCC(C2)N3)cccc1C(F)(F)F.
What is the InChIKey of 7-[2-methyl-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is IELNLDRVVUIBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO/c1-9-13(3-2-4-14(9)15(16,17)18)10-5-11-7-20-8-12(6-10)19-11/h2-5,11-12,19H,6-8H2,1H3.
What are the key properties of 7-[2-methyl-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
7-[2-methyl-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 283.29 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-methyl-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171974962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).