ethyl 4-[4-(4-fluorophenyl)butyl]piperazine-1-carboxylate

C17H25FN2O2 — CID 70381953

IUPACethyl 4-[4-(4-fluorophenyl)butyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCCCc2ccc(F)cc2)CC1
InChIInChI=1S/C17H25FN2O2/c1-2-22-17(21)20-13-11-19(12-14-20)10-4-3-5-15-6-8-16(18)9-7-15/h6-9H,2-5,10-14H2,1H3
InChIKeyRWNLFUAUVNRSOD-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.92
Rot. Bonds6

About ethyl 4-[4-(4-fluorophenyl)butyl]piperazine-1-carboxylate

ethyl 4-[4-(4-fluorophenyl)butyl]piperazine-1-carboxylate (PubChem CID 70381953) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is ethyl 4-[4-(4-fluorophenyl)butyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-fluorophenyl)butyl]piperazine-1-carboxylate
PubChem CID70381953
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Nameethyl 4-[4-(4-fluorophenyl)butyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCCCc2ccc(F)cc2)CC1
InChIInChI=1S/C17H25FN2O2/c1-2-22-17(21)20-13-11-19(12-14-20)10-4-3-5-15-6-8-16(18)9-7-15/h6-9H,2-5,10-14H2,1H3
InChIKeyRWNLFUAUVNRSOD-UHFFFAOYSA-N
XLogP2.92
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-fluorophenyl)butyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(4-fluorophenyl)butyl]piperazine-1-carboxylate (CID 70381953) is ethyl 4-[4-(4-fluorophenyl)butyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-fluorophenyl)butyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-fluorophenyl)butyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCCCc2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(4-fluorophenyl)butyl]piperazine-1-carboxylate?
The InChIKey is RWNLFUAUVNRSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-2-22-17(21)20-13-11-19(12-14-20)10-4-3-5-15-6-8-16(18)9-7-15/h6-9H,2-5,10-14H2,1H3.
What are the key properties of ethyl 4-[4-(4-fluorophenyl)butyl]piperazine-1-carboxylate?
ethyl 4-[4-(4-fluorophenyl)butyl]piperazine-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-fluorophenyl)butyl]piperazine-1-carboxylate is sourced from PubChem (CID 70381953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).