ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate

C15H18FN3O2 — CID 103760545

IUPACethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(F)ccc2C#N)CC1
InChIInChI=1S/C15H18FN3O2/c1-2-21-15(20)19-7-5-18(6-8-19)11-13-9-14(16)4-3-12(13)10-17/h3-4,9H,2,5-8,11H2,1H3
InChIKeyCNJXWFBOLFVUGP-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.97
Rot. Bonds3

About ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate

ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 103760545) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate
PubChem CID103760545
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Nameethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(F)ccc2C#N)CC1
InChIInChI=1S/C15H18FN3O2/c1-2-21-15(20)19-7-5-18(6-8-19)11-13-9-14(16)4-3-12(13)10-17/h3-4,9H,2,5-8,11H2,1H3
InChIKeyCNJXWFBOLFVUGP-UHFFFAOYSA-N
XLogP1.97
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68765124
2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107902824
4-fluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzonitrile
CID 80702243
4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 64765966
2-[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 64763359
4-fluoro-2-[[4-(propylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 107909140
2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760705
2-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]piperazin-1-yl]methyl]-4-fluorobenzonitrile
CID 75426436
1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid
CID 64763542
4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile
CID 107906014
1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 103994118
tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 104933477

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate (CID 103760545) is ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2cc(F)ccc2C#N)CC1.
What is the InChIKey of ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is CNJXWFBOLFVUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-2-21-15(20)19-7-5-18(6-8-19)11-13-9-14(16)4-3-12(13)10-17/h3-4,9H,2,5-8,11H2,1H3.
What are the key properties of ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate?
ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 291.33 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 103760545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).