(4-chloro-2-fluorophenyl)methyl piperazine-1-carboxylate

C12H14ClFN2O2 — CID 66720606

IUPAC(4-chloro-2-fluorophenyl)methyl piperazine-1-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1F)N1CCNCC1
InChIInChI=1S/C12H14ClFN2O2/c13-10-2-1-9(11(14)7-10)8-18-12(17)16-5-3-15-4-6-16/h1-2,7,15H,3-6,8H2
InChIKeyJDBNXGQOMUIINC-UHFFFAOYSA-N
MW272.71 g/mol
LogP2.02
Rot. Bonds2

About (4-chloro-2-fluorophenyl)methyl piperazine-1-carboxylate

(4-chloro-2-fluorophenyl)methyl piperazine-1-carboxylate (PubChem CID 66720606) has the molecular formula C12H14ClFN2O2 and a molecular weight of 272.71 g/mol. Its IUPAC name is (4-chloro-2-fluorophenyl)methyl piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-chloro-2-fluorophenyl)methyl piperazine-1-carboxylate
PubChem CID66720606
Molecular FormulaC12H14ClFN2O2
Molecular Weight272.71 g/mol
Exact Mass272.07
IUPAC Name(4-chloro-2-fluorophenyl)methyl piperazine-1-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1F)N1CCNCC1
InChIInChI=1S/C12H14ClFN2O2/c13-10-2-1-9(11(14)7-10)8-18-12(17)16-5-3-15-4-6-16/h1-2,7,15H,3-6,8H2
InChIKeyJDBNXGQOMUIINC-UHFFFAOYSA-N
XLogP2.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.71
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluorophenyl)methyl piperazine-1-carboxylate?
The IUPAC name of (4-chloro-2-fluorophenyl)methyl piperazine-1-carboxylate (CID 66720606) is (4-chloro-2-fluorophenyl)methyl piperazine-1-carboxylate.
What is the SMILES notation for (4-chloro-2-fluorophenyl)methyl piperazine-1-carboxylate?
The canonical SMILES for (4-chloro-2-fluorophenyl)methyl piperazine-1-carboxylate is O=C(OCc1ccc(Cl)cc1F)N1CCNCC1.
What is the InChIKey of (4-chloro-2-fluorophenyl)methyl piperazine-1-carboxylate?
The InChIKey is JDBNXGQOMUIINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O2/c13-10-2-1-9(11(14)7-10)8-18-12(17)16-5-3-15-4-6-16/h1-2,7,15H,3-6,8H2.
What are the key properties of (4-chloro-2-fluorophenyl)methyl piperazine-1-carboxylate?
(4-chloro-2-fluorophenyl)methyl piperazine-1-carboxylate has a molecular weight of 272.71 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluorophenyl)methyl piperazine-1-carboxylate is sourced from PubChem (CID 66720606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).