(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone

C22H21F4NO2 — CID 171949580

IUPAC(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1F)C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H21F4NO2/c23-20-18(7-4-8-19(20)22(24,25)26)21(28)15-9-16-12-29-13-17(10-15)27(16)11-14-5-2-1-3-6-14/h1-8,15-17H,9-13H2
InChIKeyGJMRWSKTWYKFCF-UHFFFAOYSA-N
MW407.41 g/mol
LogP4.71
Rot. Bonds4

About (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone

(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 171949580) has the molecular formula C22H21F4NO2 and a molecular weight of 407.41 g/mol. Its IUPAC name is (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
PubChem CID171949580
Molecular FormulaC22H21F4NO2
Molecular Weight407.41 g/mol
Exact Mass407.15
IUPAC Name(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1F)C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H21F4NO2/c23-20-18(7-4-8-19(20)22(24,25)26)21(28)15-9-16-12-29-13-17(10-15)27(16)11-14-5-2-1-3-6-14/h1-8,15-17H,9-13H2
InChIKeyGJMRWSKTWYKFCF-UHFFFAOYSA-N
XLogP4.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 171949530
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(3,4-difluoro-2-methylphenyl)methanone
CID 171947495
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 171939643
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(2,3-dimethylphenyl)methanone
CID 171944547
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(2-phenylphenyl)methanone
CID 171943266
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(3-fluorophenyl)methanone
CID 171950932
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-fluoro-3,5-dimethylphenyl)methanone
CID 171948181
2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile
CID 171942441
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(6-fluoro-2-pyridinyl)methanone
CID 171950548
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(3H-inden-4-yl)methanone
CID 171945930
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanone
CID 171949880
[2-fluoro-3-(trifluoromethyl)phenyl]-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
CID 171949560

Frequently Asked Questions

What is the IUPAC name of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone (CID 171949580) is (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1F)C1CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is GJMRWSKTWYKFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4NO2/c23-20-18(7-4-8-19(20)22(24,25)26)21(28)15-9-16-12-29-13-17(10-15)27(16)11-14-5-2-1-3-6-14/h1-8,15-17H,9-13H2.
What are the key properties of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 407.41 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 171949580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).