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

C14H16FN3O2 — CID 6486814

IUPACethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C14H16FN3O2/c1-2-20-14(19)18-7-5-17(6-8-18)13-4-3-11(10-16)9-12(13)15/h3-4,9H,2,5-8H2,1H3
InChIKeyNMBJAUXAKATWOR-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.98
Rot. Bonds2

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

ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate (PubChem CID 6486814) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
PubChem CID6486814
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Nameethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C14H16FN3O2/c1-2-20-14(19)18-7-5-17(6-8-18)13-4-3-11(10-16)9-12(13)15/h3-4,9H,2,5-8H2,1H3
InChIKeyNMBJAUXAKATWOR-UHFFFAOYSA-N
XLogP1.98
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate (CID 6486814) is ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(C#N)cc2F)CC1.
What is the InChIKey of ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate?
The InChIKey is NMBJAUXAKATWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-2-20-14(19)18-7-5-17(6-8-18)13-4-3-11(10-16)9-12(13)15/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate?
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate has a molecular weight of 277.30 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 6486814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).