1-(3-chloro-5-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione

C14H16ClFN2O2 — CID 107370915

IUPAC1-(3-chloro-5-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C(C)C)N(c2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C14H16ClFN2O2/c1-7(2)12-13(19)17-8(3)14(20)18(12)11-5-9(15)4-10(16)6-11/h4-8,12H,1-3H3,(H,17,19)
InChIKeySAAOPWDNIDVAJY-UHFFFAOYSA-N
MW298.75 g/mol
LogP2.36
Rot. Bonds2

About 1-(3-chloro-5-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione

1-(3-chloro-5-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 107370915) has the molecular formula C14H16ClFN2O2 and a molecular weight of 298.75 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
PubChem CID107370915
Molecular FormulaC14H16ClFN2O2
Molecular Weight298.75 g/mol
Exact Mass298.09
IUPAC Name1-(3-chloro-5-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C(C)C)N(c2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C14H16ClFN2O2/c1-7(2)12-13(19)17-8(3)14(20)18(12)11-5-9(15)4-10(16)6-11/h4-8,12H,1-3H3,(H,17,19)
InChIKeySAAOPWDNIDVAJY-UHFFFAOYSA-N
XLogP2.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione (CID 107370915) is 1-(3-chloro-5-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione is CC1NC(=O)C(C(C)C)N(c2cc(F)cc(Cl)c2)C1=O.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is SAAOPWDNIDVAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O2/c1-7(2)12-13(19)17-8(3)14(20)18(12)11-5-9(15)4-10(16)6-11/h4-8,12H,1-3H3,(H,17,19).
What are the key properties of 1-(3-chloro-5-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
1-(3-chloro-5-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 298.75 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 107370915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).