ethyl 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate

C15H21FN2O3 — CID 107877235

IUPACethyl 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cccc(F)c2C(C)O)CC1
InChIInChI=1S/C15H21FN2O3/c1-3-21-15(20)18-9-7-17(8-10-18)13-6-4-5-12(16)14(13)11(2)19/h4-6,11,19H,3,7-10H2,1-2H3
InChIKeyIGFLAIHFOJFPRJ-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.16
Rot. Bonds3

About ethyl 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate

ethyl 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate (PubChem CID 107877235) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is ethyl 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
PubChem CID107877235
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Nameethyl 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cccc(F)c2C(C)O)CC1
InChIInChI=1S/C15H21FN2O3/c1-3-21-15(20)18-9-7-17(8-10-18)13-6-4-5-12(16)14(13)11(2)19/h4-6,11,19H,3,7-10H2,1-2H3
InChIKeyIGFLAIHFOJFPRJ-UHFFFAOYSA-N
XLogP2.16
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 107877242
ethyl 4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-1-carboxylate
CID 107877221
(1R)-1-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 63371574
(1R)-1-(2-fluoro-6-pyrrolidin-1-ylphenyl)ethanol
CID 63371551
(1S)-1-[2-(azocan-1-yl)-6-fluorophenyl]ethanol
CID 78939415
(1R)-1-[2-(azocan-1-yl)-6-fluorophenyl]ethanol
CID 55183727
1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]piperidine-4-carboxamide
CID 78939276
(1S)-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-6-fluorophenyl]ethanol
CID 78940212
(1R)-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-6-fluorophenyl]ethanol
CID 63371168
1-[2-(4-ethylpiperidin-1-yl)-6-fluorophenyl]ethanol
CID 61421255
(1R)-1-[2-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanol
CID 63371860
(1S)-1-(2-fluoro-6-thiomorpholin-4-ylphenyl)ethanol
CID 78939436

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate (CID 107877235) is ethyl 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cccc(F)c2C(C)O)CC1.
What is the InChIKey of ethyl 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is IGFLAIHFOJFPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-3-21-15(20)18-9-7-17(8-10-18)13-6-4-5-12(16)14(13)11(2)19/h4-6,11,19H,3,7-10H2,1-2H3.
What are the key properties of ethyl 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate?
ethyl 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 296.34 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 107877235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).