ethyl 4-[4-(4-fluorophenyl)piperazin-1-yl]butanoate

C16H23FN2O2 — CID 14879737

IUPACethyl 4-[4-(4-fluorophenyl)piperazin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN2O2/c1-2-21-16(20)4-3-9-18-10-12-19(13-11-18)15-7-5-14(17)6-8-15/h5-8H,2-4,9-13H2,1H3
InChIKeySQNIPLAAKKYGBY-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.29
Rot. Bonds6

About ethyl 4-[4-(4-fluorophenyl)piperazin-1-yl]butanoate

ethyl 4-[4-(4-fluorophenyl)piperazin-1-yl]butanoate (PubChem CID 14879737) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is ethyl 4-[4-(4-fluorophenyl)piperazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-fluorophenyl)piperazin-1-yl]butanoate
PubChem CID14879737
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Nameethyl 4-[4-(4-fluorophenyl)piperazin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN2O2/c1-2-21-16(20)4-3-9-18-10-12-19(13-11-18)15-7-5-14(17)6-8-15/h5-8H,2-4,9-13H2,1H3
InChIKeySQNIPLAAKKYGBY-UHFFFAOYSA-N
XLogP2.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-fluorophenyl)piperazin-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-(4-fluorophenyl)piperazin-1-yl]butanoate (CID 14879737) is ethyl 4-[4-(4-fluorophenyl)piperazin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-(4-fluorophenyl)piperazin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-(4-fluorophenyl)piperazin-1-yl]butanoate is CCOC(=O)CCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(4-fluorophenyl)piperazin-1-yl]butanoate?
The InChIKey is SQNIPLAAKKYGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-2-21-16(20)4-3-9-18-10-12-19(13-11-18)15-7-5-14(17)6-8-15/h5-8H,2-4,9-13H2,1H3.
What are the key properties of ethyl 4-[4-(4-fluorophenyl)piperazin-1-yl]butanoate?
ethyl 4-[4-(4-fluorophenyl)piperazin-1-yl]butanoate has a molecular weight of 294.37 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-fluorophenyl)piperazin-1-yl]butanoate is sourced from PubChem (CID 14879737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).