6,7-bis(2-chlorophenyl)-4-(dimethylamino)bicyclo[2.2.2]octan-2-one

C22H23Cl2NO — CID 67037436

IUPAC6,7-bis(2-chlorophenyl)-4-(dimethylamino)bicyclo[2.2.2]octan-2-one
SMILESCN(C)C12CC(=O)C(C(c3ccccc3Cl)C1)C(c1ccccc1Cl)C2
InChIInChI=1S/C22H23Cl2NO/c1-25(2)22-11-16(14-7-3-5-9-18(14)23)21(20(26)13-22)17(12-22)15-8-4-6-10-19(15)24/h3-10,16-17,21H,11-13H2,1-2H3
InChIKeyFUBHDKBZAPFVLR-UHFFFAOYSA-N
MW388.34 g/mol
LogP5.54
Rot. Bonds3

About 6,7-bis(2-chlorophenyl)-4-(dimethylamino)bicyclo[2.2.2]octan-2-one

6,7-bis(2-chlorophenyl)-4-(dimethylamino)bicyclo[2.2.2]octan-2-one (PubChem CID 67037436) has the molecular formula C22H23Cl2NO and a molecular weight of 388.34 g/mol. Its IUPAC name is 6,7-bis(2-chlorophenyl)-4-(dimethylamino)bicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Name6,7-bis(2-chlorophenyl)-4-(dimethylamino)bicyclo[2.2.2]octan-2-one
PubChem CID67037436
Molecular FormulaC22H23Cl2NO
Molecular Weight388.34 g/mol
Exact Mass387.12
IUPAC Name6,7-bis(2-chlorophenyl)-4-(dimethylamino)bicyclo[2.2.2]octan-2-one
SMILESCN(C)C12CC(=O)C(C(c3ccccc3Cl)C1)C(c1ccccc1Cl)C2
InChIInChI=1S/C22H23Cl2NO/c1-25(2)22-11-16(14-7-3-5-9-18(14)23)21(20(26)13-22)17(12-22)15-8-4-6-10-19(15)24/h3-10,16-17,21H,11-13H2,1-2H3
InChIKeyFUBHDKBZAPFVLR-UHFFFAOYSA-N
XLogP5.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.34
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(4R)-4-(2-chlorophenyl)-2,2-dimethylcyclopentan-1-one
CID 125498764
cis-(1R,2R)-2-(2-chlorophenyl)cyclopropan-1-amine
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(2S)-2-(2-chlorophenyl)cyclobutan-1-one
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CID 55474890
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CID 10262419
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CID 135198440
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(2R)-3-[[(1R,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]-methylamino]-2-methylpropanoic acid
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4-[[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
CID 99845719
(3aR,4S,9bR)-4-(2-chlorophenyl)-7,7-dimethyl-3a,4,5,6,8,9b-hexahydrobenzo[e][2]benzofuran-1,3,9-trione
CID 11024770

Frequently Asked Questions

What is the IUPAC name of 6,7-bis(2-chlorophenyl)-4-(dimethylamino)bicyclo[2.2.2]octan-2-one?
The IUPAC name of 6,7-bis(2-chlorophenyl)-4-(dimethylamino)bicyclo[2.2.2]octan-2-one (CID 67037436) is 6,7-bis(2-chlorophenyl)-4-(dimethylamino)bicyclo[2.2.2]octan-2-one.
What is the SMILES notation for 6,7-bis(2-chlorophenyl)-4-(dimethylamino)bicyclo[2.2.2]octan-2-one?
The canonical SMILES for 6,7-bis(2-chlorophenyl)-4-(dimethylamino)bicyclo[2.2.2]octan-2-one is CN(C)C12CC(=O)C(C(c3ccccc3Cl)C1)C(c1ccccc1Cl)C2.
What is the InChIKey of 6,7-bis(2-chlorophenyl)-4-(dimethylamino)bicyclo[2.2.2]octan-2-one?
The InChIKey is FUBHDKBZAPFVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2NO/c1-25(2)22-11-16(14-7-3-5-9-18(14)23)21(20(26)13-22)17(12-22)15-8-4-6-10-19(15)24/h3-10,16-17,21H,11-13H2,1-2H3.
What are the key properties of 6,7-bis(2-chlorophenyl)-4-(dimethylamino)bicyclo[2.2.2]octan-2-one?
6,7-bis(2-chlorophenyl)-4-(dimethylamino)bicyclo[2.2.2]octan-2-one has a molecular weight of 388.34 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(2-chlorophenyl)-4-(dimethylamino)bicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 67037436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).