(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone

C22H21F4NO2 — CID 171949530

IUPAC(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)ccc1F)C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H21F4NO2/c23-20-7-6-16(22(24,25)26)10-19(20)21(28)15-8-17-12-29-13-18(9-15)27(17)11-14-4-2-1-3-5-14/h1-7,10,15,17-18H,8-9,11-13H2
InChIKeyXSLAXUTWVCIMBR-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-5-(trifluoromethyl)phenyl]methanone

(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone (PubChem CID 171949530) 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-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
PubChem CID171949530
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-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)ccc1F)C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H21F4NO2/c23-20-7-6-16(22(24,25)26)10-19(20)21(28)15-8-17-12-29-13-18(9-15)27(17)11-14-4-2-1-3-5-14/h1-7,10,15,17-18H,8-9,11-13H2
InChIKeyXSLAXUTWVCIMBR-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

Analyze (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 171949521
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)-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 171939643
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 171949580
(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-methyl-5-(trifluoromethyl)phenyl]methanone
CID 171949880
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile
CID 171939893
(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
(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)-(5-fluoro-6-methyl-2-pyridinyl)methanone
CID 171943814
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-(cyclopropylmethoxy)-5-fluorophenyl]methanone
CID 171943241

Frequently Asked Questions

What is the IUPAC name of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone (CID 171949530) is (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone is O=C(c1cc(C(F)(F)F)ccc1F)C1CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is XSLAXUTWVCIMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4NO2/c23-20-7-6-16(22(24,25)26)10-19(20)21(28)15-8-17-12-29-13-18(9-15)27(17)11-14-4-2-1-3-5-14/h1-7,10,15,17-18H,8-9,11-13H2.
What are the key properties of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-5-(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-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 171949530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).