[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone

C18H22ClFN2O — CID 86813261

IUPAC[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1F)N1CCN(C2CC3CCC2C3)CC1
InChIInChI=1S/C18H22ClFN2O/c19-14-3-4-15(16(20)11-14)18(23)22-7-5-21(6-8-22)17-10-12-1-2-13(17)9-12/h3-4,11-13,17H,1-2,5-10H2
InChIKeyBLSIFPQOGHHAAV-UHFFFAOYSA-N
MW336.84 g/mol
LogP3.43
Rot. Bonds2

About [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone

[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone (PubChem CID 86813261) has the molecular formula C18H22ClFN2O and a molecular weight of 336.84 g/mol. Its IUPAC name is [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone
PubChem CID86813261
Molecular FormulaC18H22ClFN2O
Molecular Weight336.84 g/mol
Exact Mass336.14
IUPAC Name[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1F)N1CCN(C2CC3CCC2C3)CC1
InChIInChI=1S/C18H22ClFN2O/c19-14-3-4-15(16(20)11-14)18(23)22-7-5-21(6-8-22)17-10-12-1-2-13(17)9-12/h3-4,11-13,17H,1-2,5-10H2
InChIKeyBLSIFPQOGHHAAV-UHFFFAOYSA-N
XLogP3.43
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 11897025
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone
CID 172669997
1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 119771300
1-(2-bicyclo[2.2.1]heptanyl)-4-(3-chlorophenyl)piperazine
CID 6456424
[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119316403
[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 7262090
1-[4-[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412687
[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 11898797
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone;formic acid
CID 172911109
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119316395
(4-chloro-2-fluorophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 8967500
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 11878975

Frequently Asked Questions

What is the IUPAC name of [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone?
The IUPAC name of [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone (CID 86813261) is [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone.
What is the SMILES notation for [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone?
The canonical SMILES for [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone is O=C(c1ccc(Cl)cc1F)N1CCN(C2CC3CCC2C3)CC1.
What is the InChIKey of [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone?
The InChIKey is BLSIFPQOGHHAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O/c19-14-3-4-15(16(20)11-14)18(23)22-7-5-21(6-8-22)17-10-12-1-2-13(17)9-12/h3-4,11-13,17H,1-2,5-10H2.
What are the key properties of [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone?
[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone has a molecular weight of 336.84 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone is sourced from PubChem (CID 86813261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).