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

C21H19ClF3NO — CID 171969152

IUPAC9-benzyl-7-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESFC(F)(F)c1cc(C2=CC3COCC(C2)N3Cc2ccccc2)ccc1Cl
InChIInChI=1S/C21H19ClF3NO/c22-20-7-6-15(10-19(20)21(23,24)25)16-8-17-12-27-13-18(9-16)26(17)11-14-4-2-1-3-5-14/h1-8,10,17-18H,9,11-13H2
InChIKeyGZQUMQIURXCXTL-UHFFFAOYSA-N
MW393.84 g/mol
LogP5.42
Rot. Bonds3

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

9-benzyl-7-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171969152) has the molecular formula C21H19ClF3NO and a molecular weight of 393.84 g/mol. Its IUPAC name is 9-benzyl-7-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name9-benzyl-7-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171969152
Molecular FormulaC21H19ClF3NO
Molecular Weight393.84 g/mol
Exact Mass393.11
IUPAC Name9-benzyl-7-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESFC(F)(F)c1cc(C2=CC3COCC(C2)N3Cc2ccccc2)ccc1Cl
InChIInChI=1S/C21H19ClF3NO/c22-20-7-6-15(10-19(20)21(23,24)25)16-8-17-12-27-13-18(9-16)26(17)11-14-4-2-1-3-5-14/h1-8,10,17-18H,9,11-13H2
InChIKeyGZQUMQIURXCXTL-UHFFFAOYSA-N
XLogP5.42
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.84
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

9-benzyl-7-[3,5-bis(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171967453
9-benzyl-7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972810
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-methoxy-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171968241
9-benzyl-7-[4-(difluoromethyl)-3-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969606
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-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969645
8-benzyl-3-[4-methoxy-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171969114
9-benzyl-7-quinolin-7-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171970101
9-benzyl-7-(2-chloro-5-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971059

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 9-benzyl-7-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171969152) is 9-benzyl-7-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 9-benzyl-7-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 9-benzyl-7-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is FC(F)(F)c1cc(C2=CC3COCC(C2)N3Cc2ccccc2)ccc1Cl.
What is the InChIKey of 9-benzyl-7-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is GZQUMQIURXCXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3NO/c22-20-7-6-15(10-19(20)21(23,24)25)16-8-17-12-27-13-18(9-16)26(17)11-14-4-2-1-3-5-14/h1-8,10,17-18H,9,11-13H2.
What are the key properties of 9-benzyl-7-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
9-benzyl-7-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 393.84 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171969152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).