6-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine-2,5-dione

C15H18ClFN2O2 — CID 64881245

IUPAC6-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine-2,5-dione
SMILESCC(C)(C)C1C(=O)NCC(=O)N1Cc1c(F)cccc1Cl
InChIInChI=1S/C15H18ClFN2O2/c1-15(2,3)13-14(21)18-7-12(20)19(13)8-9-10(16)5-4-6-11(9)17/h4-6,13H,7-8H2,1-3H3,(H,18,21)
InChIKeyMRVDKBQUECSWLD-UHFFFAOYSA-N
MW312.77 g/mol
LogP2.35
Rot. Bonds2

About 6-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine-2,5-dione

6-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine-2,5-dione (PubChem CID 64881245) has the molecular formula C15H18ClFN2O2 and a molecular weight of 312.77 g/mol. Its IUPAC name is 6-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name6-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine-2,5-dione
PubChem CID64881245
Molecular FormulaC15H18ClFN2O2
Molecular Weight312.77 g/mol
Exact Mass312.10
IUPAC Name6-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine-2,5-dione
SMILESCC(C)(C)C1C(=O)NCC(=O)N1Cc1c(F)cccc1Cl
InChIInChI=1S/C15H18ClFN2O2/c1-15(2,3)13-14(21)18-7-12(20)19(13)8-9-10(16)5-4-6-11(9)17/h4-6,13H,7-8H2,1-3H3,(H,18,21)
InChIKeyMRVDKBQUECSWLD-UHFFFAOYSA-N
XLogP2.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]piperazine-2,5-dione
CID 64881630
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydroindole
CID 22199924
2-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 64832751
(4S)-3-[(2-chloro-6-fluorophenyl)methyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 72874240
2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-dimethylacetamide
CID 95725923
6-tert-butyl-1-(2-methylsulfonylethyl)piperazine-2,5-dione
CID 64879311
5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 20896316
(2S)-5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 26741923
1-[(2-chloro-6-fluorophenyl)methyl]pyrrole-2,5-dione
CID 82117290
(3S)-4-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 165424181
3-[(2-chloro-6-fluorophenyl)methyl]-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 2732020
1-[(2,6-dichlorophenyl)methyl]piperazine-2,5-dione
CID 64875034

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine-2,5-dione?
The IUPAC name of 6-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine-2,5-dione (CID 64881245) is 6-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for 6-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for 6-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine-2,5-dione is CC(C)(C)C1C(=O)NCC(=O)N1Cc1c(F)cccc1Cl.
What is the InChIKey of 6-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine-2,5-dione?
The InChIKey is MRVDKBQUECSWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O2/c1-15(2,3)13-14(21)18-7-12(20)19(13)8-9-10(16)5-4-6-11(9)17/h4-6,13H,7-8H2,1-3H3,(H,18,21).
What are the key properties of 6-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine-2,5-dione?
6-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine-2,5-dione has a molecular weight of 312.77 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 64881245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).