[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone

C16H20ClFN2O2 — CID 2971116

IUPAC[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C16H20ClFN2O2/c17-14-10-13(18)4-3-12(14)11-19-5-7-20(8-6-19)16(21)15-2-1-9-22-15/h3-4,10,15H,1-2,5-9,11H2
InChIKeyLNDQUXHKNKECJD-UHFFFAOYSA-N
MW326.80 g/mol
LogP2.30
Rot. Bonds3

About [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 2971116) has the molecular formula C16H20ClFN2O2 and a molecular weight of 326.80 g/mol. Its IUPAC name is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID2971116
Molecular FormulaC16H20ClFN2O2
Molecular Weight326.80 g/mol
Exact Mass326.12
IUPAC Name[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C16H20ClFN2O2/c17-14-10-13(18)4-3-12(14)11-19-5-7-20(8-6-19)16(21)15-2-1-9-22-15/h3-4,10,15H,1-2,5-9,11H2
InChIKeyLNDQUXHKNKECJD-UHFFFAOYSA-N
XLogP2.30
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone (CID 2971116) is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is LNDQUXHKNKECJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O2/c17-14-10-13(18)4-3-12(14)11-19-5-7-20(8-6-19)16(21)15-2-1-9-22-15/h3-4,10,15H,1-2,5-9,11H2.
What are the key properties of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 326.80 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 2971116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).