9-benzyl-7-[4-(difluoromethyl)-3-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene

C21H20F3NO — CID 171969606

IUPAC9-benzyl-7-[4-(difluoromethyl)-3-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESFc1cc(C2=CC3COCC(C2)N3Cc2ccccc2)ccc1C(F)F
InChIInChI=1S/C21H20F3NO/c22-20-10-15(6-7-19(20)21(23)24)16-8-17-12-26-13-18(9-16)25(17)11-14-4-2-1-3-5-14/h1-8,10,17-18,21H,9,11-13H2
InChIKeyUZWHJGTYAYGHPX-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.82
Rot. Bonds4

About 9-benzyl-7-[4-(difluoromethyl)-3-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene

9-benzyl-7-[4-(difluoromethyl)-3-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171969606) has the molecular formula C21H20F3NO and a molecular weight of 359.39 g/mol. Its IUPAC name is 9-benzyl-7-[4-(difluoromethyl)-3-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name9-benzyl-7-[4-(difluoromethyl)-3-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171969606
Molecular FormulaC21H20F3NO
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name9-benzyl-7-[4-(difluoromethyl)-3-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESFc1cc(C2=CC3COCC(C2)N3Cc2ccccc2)ccc1C(F)F
InChIInChI=1S/C21H20F3NO/c22-20-10-15(6-7-19(20)21(23)24)16-8-17-12-26-13-18(9-16)25(17)11-14-4-2-1-3-5-14/h1-8,10,17-18,21H,9,11-13H2
InChIKeyUZWHJGTYAYGHPX-UHFFFAOYSA-N
XLogP4.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-benzyl-7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972810
9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969645
9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971021
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol
CID 171972864
9-benzyl-7-[3,5-bis(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171967453
9-benzyl-7-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969152
9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971558
9-benzyl-7-(furan-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171974416
9-benzyl-7-(2-fluoro-5-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971478
9-benzyl-7-(6-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972964
9-benzyl-7-quinolin-7-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171970101
9-benzyl-7-(2-methylsulfanylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971490

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-[4-(difluoromethyl)-3-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 9-benzyl-7-[4-(difluoromethyl)-3-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171969606) is 9-benzyl-7-[4-(difluoromethyl)-3-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 9-benzyl-7-[4-(difluoromethyl)-3-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 9-benzyl-7-[4-(difluoromethyl)-3-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is Fc1cc(C2=CC3COCC(C2)N3Cc2ccccc2)ccc1C(F)F.
What is the InChIKey of 9-benzyl-7-[4-(difluoromethyl)-3-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is UZWHJGTYAYGHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO/c22-20-10-15(6-7-19(20)21(23)24)16-8-17-12-26-13-18(9-16)25(17)11-14-4-2-1-3-5-14/h1-8,10,17-18,21H,9,11-13H2.
What are the key properties of 9-benzyl-7-[4-(difluoromethyl)-3-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
9-benzyl-7-[4-(difluoromethyl)-3-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 359.39 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-[4-(difluoromethyl)-3-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171969606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).