1-(2-adamantyl)-4-[(2-chloro-6-fluorophenyl)methyl]piperazine

C21H28ClFN2 — CID 22193877

IUPAC1-(2-adamantyl)-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
SMILESFc1cccc(Cl)c1CN1CCN(C2C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C21H28ClFN2/c22-19-2-1-3-20(23)18(19)13-24-4-6-25(7-5-24)21-16-9-14-8-15(11-16)12-17(21)10-14/h1-3,14-17,21H,4-13H2
InChIKeyYUBPUGQDHOJKGL-UHFFFAOYSA-N
MW362.92 g/mol
LogP4.42
Rot. Bonds3

About 1-(2-adamantyl)-4-[(2-chloro-6-fluorophenyl)methyl]piperazine

1-(2-adamantyl)-4-[(2-chloro-6-fluorophenyl)methyl]piperazine (PubChem CID 22193877) has the molecular formula C21H28ClFN2 and a molecular weight of 362.92 g/mol. Its IUPAC name is 1-(2-adamantyl)-4-[(2-chloro-6-fluorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(2-adamantyl)-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
PubChem CID22193877
Molecular FormulaC21H28ClFN2
Molecular Weight362.92 g/mol
Exact Mass362.19
IUPAC Name1-(2-adamantyl)-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
SMILESFc1cccc(Cl)c1CN1CCN(C2C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C21H28ClFN2/c22-19-2-1-3-20(23)18(19)13-24-4-6-25(7-5-24)21-16-9-14-8-15(11-16)12-17(21)10-14/h1-3,14-17,21H,4-13H2
InChIKeyYUBPUGQDHOJKGL-UHFFFAOYSA-N
XLogP4.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.92
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 8747347
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 47035132
1-butyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 71174684
1-[(2-chloro-6-fluorophenyl)methyl]-4-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 22195379
1-(2-chloroethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane
CID 63387643
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 78788936
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[2-(4-chlorophenyl)cyclopropyl]methanone
CID 19329378
1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane
CID 95049087
4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]morpholine
CID 171691361
1-[(2,6-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 22195534
1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 171701588
1-(2-adamantyl)-4-[(4-bromophenyl)methyl]piperazine
CID 22193882

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-4-[(2-chloro-6-fluorophenyl)methyl]piperazine?
The IUPAC name of 1-(2-adamantyl)-4-[(2-chloro-6-fluorophenyl)methyl]piperazine (CID 22193877) is 1-(2-adamantyl)-4-[(2-chloro-6-fluorophenyl)methyl]piperazine.
What is the SMILES notation for 1-(2-adamantyl)-4-[(2-chloro-6-fluorophenyl)methyl]piperazine?
The canonical SMILES for 1-(2-adamantyl)-4-[(2-chloro-6-fluorophenyl)methyl]piperazine is Fc1cccc(Cl)c1CN1CCN(C2C3CC4CC(C3)CC2C4)CC1.
What is the InChIKey of 1-(2-adamantyl)-4-[(2-chloro-6-fluorophenyl)methyl]piperazine?
The InChIKey is YUBPUGQDHOJKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN2/c22-19-2-1-3-20(23)18(19)13-24-4-6-25(7-5-24)21-16-9-14-8-15(11-16)12-17(21)10-14/h1-3,14-17,21H,4-13H2.
What are the key properties of 1-(2-adamantyl)-4-[(2-chloro-6-fluorophenyl)methyl]piperazine?
1-(2-adamantyl)-4-[(2-chloro-6-fluorophenyl)methyl]piperazine has a molecular weight of 362.92 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-4-[(2-chloro-6-fluorophenyl)methyl]piperazine is sourced from PubChem (CID 22193877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).