1-azabicyclo[2.2.2]octan-3-yl-(3-chloro-4-fluorophenyl)methanone

C14H15ClFNO — CID 71535691

IUPAC1-azabicyclo[2.2.2]octan-3-yl-(3-chloro-4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)c(Cl)c1)C1CN2CCC1CC2
InChIInChI=1S/C14H15ClFNO/c15-12-7-10(1-2-13(12)16)14(18)11-8-17-5-3-9(11)4-6-17/h1-2,7,9,11H,3-6,8H2
InChIKeyDRCHNCKOEMJEKM-UHFFFAOYSA-N
MW267.73 g/mol
LogP3.00
Rot. Bonds2

About 1-azabicyclo[2.2.2]octan-3-yl-(3-chloro-4-fluorophenyl)methanone

1-azabicyclo[2.2.2]octan-3-yl-(3-chloro-4-fluorophenyl)methanone (PubChem CID 71535691) has the molecular formula C14H15ClFNO and a molecular weight of 267.73 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl-(3-chloro-4-fluorophenyl)methanone.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl-(3-chloro-4-fluorophenyl)methanone
PubChem CID71535691
Molecular FormulaC14H15ClFNO
Molecular Weight267.73 g/mol
Exact Mass267.08
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl-(3-chloro-4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)c(Cl)c1)C1CN2CCC1CC2
InChIInChI=1S/C14H15ClFNO/c15-12-7-10(1-2-13(12)16)14(18)11-8-17-5-3-9(11)4-6-17/h1-2,7,9,11H,3-6,8H2
InChIKeyDRCHNCKOEMJEKM-UHFFFAOYSA-N
XLogP3.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.73
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone
CID 99934532
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879068
bis(3-chloro-4-fluorophenyl)methanone
CID 2740703
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82878692
[3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82880080
[3-(1-aminoethyl)piperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879665
2-[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]acetic acid
CID 82875827
(3-amino-4-methylpiperidin-1-yl)-(3-chloro-4-fluorophenyl)methanone
CID 82879192
(3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 82875734
1-(3-chloro-4-fluorobenzoyl)-N-methylpyrrolidine-3-carboxamide
CID 91784718
3-chloro-4-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 82878959
(2S,5R)-4-(3-chloro-4-fluorobenzoyl)-2,5-dimethylpiperazine-1-carboxylic acid
CID 170433444

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-(3-chloro-4-fluorophenyl)methanone?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-(3-chloro-4-fluorophenyl)methanone (CID 71535691) is 1-azabicyclo[2.2.2]octan-3-yl-(3-chloro-4-fluorophenyl)methanone.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl-(3-chloro-4-fluorophenyl)methanone?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl-(3-chloro-4-fluorophenyl)methanone is O=C(c1ccc(F)c(Cl)c1)C1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl-(3-chloro-4-fluorophenyl)methanone?
The InChIKey is DRCHNCKOEMJEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO/c15-12-7-10(1-2-13(12)16)14(18)11-8-17-5-3-9(11)4-6-17/h1-2,7,9,11H,3-6,8H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl-(3-chloro-4-fluorophenyl)methanone?
1-azabicyclo[2.2.2]octan-3-yl-(3-chloro-4-fluorophenyl)methanone has a molecular weight of 267.73 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl-(3-chloro-4-fluorophenyl)methanone is sourced from PubChem (CID 71535691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).