1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-fluorophenyl)ethanone

C15H17ClFNO — CID 63762253

IUPAC1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-fluorophenyl)ethanone
SMILESO=C(Cc1ccccc1F)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C15H17ClFNO/c16-11-8-12-5-6-13(9-11)18(12)15(19)7-10-3-1-2-4-14(10)17/h1-4,11-13H,5-9H2
InChIKeyBVZUSWROXPLVHG-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.13
Rot. Bonds2

About 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-fluorophenyl)ethanone

1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-fluorophenyl)ethanone (PubChem CID 63762253) has the molecular formula C15H17ClFNO and a molecular weight of 281.76 g/mol. Its IUPAC name is 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-fluorophenyl)ethanone
PubChem CID63762253
Molecular FormulaC15H17ClFNO
Molecular Weight281.76 g/mol
Exact Mass281.10
IUPAC Name1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-fluorophenyl)ethanone
SMILESO=C(Cc1ccccc1F)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C15H17ClFNO/c16-11-8-12-5-6-13(9-11)18(12)15(19)7-10-3-1-2-4-14(10)17/h1-4,11-13H,5-9H2
InChIKeyBVZUSWROXPLVHG-UHFFFAOYSA-N
XLogP3.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2-fluorophenyl)methanone
CID 63764552
2-(2-fluorophenyl)-1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone
CID 163336101
3-(2-fluorophenyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 121186440
2-(2-fluorophenyl)-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 11888542
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 55187621
1-(4-cyclohexylpiperazin-1-yl)-2-(2-fluorophenyl)ethanone
CID 113073065
(1R,9S)-12-[2-(2-fluorophenyl)acetyl]-5-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
CID 163336519
2-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]isoindole-1,3-dione
CID 113082538
1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-2-naphthalen-1-ylethanone
CID 122255438
1-[3-(chloromethyl)piperidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 63393016
tert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948212
benzyl 3-[2-(2,3-difluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171947550

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-fluorophenyl)ethanone (CID 63762253) is 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-fluorophenyl)ethanone is O=C(Cc1ccccc1F)N1C2CCC1CC(Cl)C2.
What is the InChIKey of 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-fluorophenyl)ethanone?
The InChIKey is BVZUSWROXPLVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO/c16-11-8-12-5-6-13(9-11)18(12)15(19)7-10-3-1-2-4-14(10)17/h1-4,11-13H,5-9H2.
What are the key properties of 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-fluorophenyl)ethanone?
1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-fluorophenyl)ethanone has a molecular weight of 281.76 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 63762253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).