7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene

C14H13F4NO2 — CID 171973894

IUPAC7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESFc1cc(OC(F)(F)F)ccc1C1=CC2COCC(C1)N2
InChIInChI=1S/C14H13F4NO2/c15-13-5-11(21-14(16,17)18)1-2-12(13)8-3-9-6-20-7-10(4-8)19-9/h1-3,5,9-10,19H,4,6-7H2
InChIKeyCGDOJJVKNQZMHW-UHFFFAOYSA-N
MW303.25 g/mol
LogP2.87
Rot. Bonds2

About 7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene

7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171973894) has the molecular formula C14H13F4NO2 and a molecular weight of 303.25 g/mol. Its IUPAC name is 7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171973894
Molecular FormulaC14H13F4NO2
Molecular Weight303.25 g/mol
Exact Mass303.09
IUPAC Name7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESFc1cc(OC(F)(F)F)ccc1C1=CC2COCC(C1)N2
InChIInChI=1S/C14H13F4NO2/c15-13-5-11(21-14(16,17)18)1-2-12(13)8-3-9-6-20-7-10(4-8)19-9/h1-3,5,9-10,19H,4,6-7H2
InChIKeyCGDOJJVKNQZMHW-UHFFFAOYSA-N
XLogP2.87
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(2-fluoro-4-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971592
7-[3-(trifluoromethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171963403
9-methyl-7-[4-(trifluoromethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171973865
7-(5-phenylmethoxy-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972999
3-[2-fluoro-5-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171956801
9-benzyl-7-(2-fluoro-4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971074
1-[3-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenyl]cyclopropane-1-carbonitrile
CID 171974692
2-(2-fluoro-4-methoxyphenyl)-4-(trifluoromethoxy)aniline
CID 172676520
4-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine;hydrochloride
CID 169452686
1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 171942839
2-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,1-benzoxazin-4-one
CID 118913410
5-(trifluoromethoxy)-2,3-dihydroinden-1-one
CID 22119026

Frequently Asked Questions

What is the IUPAC name of 7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171973894) is 7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is Fc1cc(OC(F)(F)F)ccc1C1=CC2COCC(C1)N2.
What is the InChIKey of 7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is CGDOJJVKNQZMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4NO2/c15-13-5-11(21-14(16,17)18)1-2-12(13)8-3-9-6-20-7-10(4-8)19-9/h1-3,5,9-10,19H,4,6-7H2.
What are the key properties of 7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 303.25 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171973894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).