ethyl 4-(5-chloro-4-cyano-2-fluorophenyl)piperazine-1-carboxylate

C14H15ClFN3O2 — CID 1163794

IUPACethyl 4-(5-chloro-4-cyano-2-fluorophenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(Cl)c(C#N)cc2F)CC1
InChIInChI=1S/C14H15ClFN3O2/c1-2-21-14(20)19-5-3-18(4-6-19)13-8-11(15)10(9-17)7-12(13)16/h7-8H,2-6H2,1H3
InChIKeyUMOYZBHUFCDNLZ-UHFFFAOYSA-N
MW311.74 g/mol
LogP2.63
Rot. Bonds2

About ethyl 4-(5-chloro-4-cyano-2-fluorophenyl)piperazine-1-carboxylate

ethyl 4-(5-chloro-4-cyano-2-fluorophenyl)piperazine-1-carboxylate (PubChem CID 1163794) has the molecular formula C14H15ClFN3O2 and a molecular weight of 311.74 g/mol. Its IUPAC name is ethyl 4-(5-chloro-4-cyano-2-fluorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-chloro-4-cyano-2-fluorophenyl)piperazine-1-carboxylate
PubChem CID1163794
Molecular FormulaC14H15ClFN3O2
Molecular Weight311.74 g/mol
Exact Mass311.08
IUPAC Nameethyl 4-(5-chloro-4-cyano-2-fluorophenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(Cl)c(C#N)cc2F)CC1
InChIInChI=1S/C14H15ClFN3O2/c1-2-21-14(20)19-5-3-18(4-6-19)13-8-11(15)10(9-17)7-12(13)16/h7-8H,2-6H2,1H3
InChIKeyUMOYZBHUFCDNLZ-UHFFFAOYSA-N
XLogP2.63
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-chloro-4-cyano-2-fluorophenyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(5-chloro-4-cyano-2-fluorophenyl)piperazine-1-carboxylate (CID 1163794) is ethyl 4-(5-chloro-4-cyano-2-fluorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(5-chloro-4-cyano-2-fluorophenyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(5-chloro-4-cyano-2-fluorophenyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(Cl)c(C#N)cc2F)CC1.
What is the InChIKey of ethyl 4-(5-chloro-4-cyano-2-fluorophenyl)piperazine-1-carboxylate?
The InChIKey is UMOYZBHUFCDNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O2/c1-2-21-14(20)19-5-3-18(4-6-19)13-8-11(15)10(9-17)7-12(13)16/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 4-(5-chloro-4-cyano-2-fluorophenyl)piperazine-1-carboxylate?
ethyl 4-(5-chloro-4-cyano-2-fluorophenyl)piperazine-1-carboxylate has a molecular weight of 311.74 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-chloro-4-cyano-2-fluorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 1163794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).