3-(3,5-difluorophenyl)piperazine-1-carboxylic acid

C11H12F2N2O2 — CID 175494242

IUPAC3-(3,5-difluorophenyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCNC(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C11H12F2N2O2/c12-8-3-7(4-9(13)5-8)10-6-15(11(16)17)2-1-14-10/h3-5,10,14H,1-2,6H2,(H,16,17)
InChIKeyJYJAANVXFNIHHU-UHFFFAOYSA-N
MW242.22 g/mol
LogP1.59
Rot. Bonds1

About 3-(3,5-difluorophenyl)piperazine-1-carboxylic acid

3-(3,5-difluorophenyl)piperazine-1-carboxylic acid (PubChem CID 175494242) has the molecular formula C11H12F2N2O2 and a molecular weight of 242.22 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)piperazine-1-carboxylic acid
PubChem CID175494242
Molecular FormulaC11H12F2N2O2
Molecular Weight242.22 g/mol
Exact Mass242.09
IUPAC Name3-(3,5-difluorophenyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCNC(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C11H12F2N2O2/c12-8-3-7(4-9(13)5-8)10-6-15(11(16)17)2-1-14-10/h3-5,10,14H,1-2,6H2,(H,16,17)
InChIKeyJYJAANVXFNIHHU-UHFFFAOYSA-N
XLogP1.59
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,5-difluorophenyl)piperazine-1-carboxylic acid
CID 175494190
1-[3-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 137429583
3-(2-chlorophenyl)piperazine-1-carboxylic acid
CID 174410576
tert-butyl 3-(3,4,5-trifluorophenyl)piperazine-1-carboxylate
CID 91666765
tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate
CID 68747024
phenyl-(3-phenylpiperazin-1-yl)methanone
CID 82246904
3-fluoro-5-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride
CID 162344515
(3,5-difluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576197
(3S)-piperazine-1,3-dicarboxylic acid
CID 68637111
3-(3,5-difluorophenyl)pyrrolidine-2-carboxylic acid
CID 106534590
3-(dimethylamino)-1-(3-phenylpiperazin-1-yl)propan-1-one
CID 110481652
3-chloro-1-(3-phenylpiperazin-1-yl)propan-1-one
CID 110480873

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)piperazine-1-carboxylic acid?
The IUPAC name of 3-(3,5-difluorophenyl)piperazine-1-carboxylic acid (CID 175494242) is 3-(3,5-difluorophenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 3-(3,5-difluorophenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 3-(3,5-difluorophenyl)piperazine-1-carboxylic acid is O=C(O)N1CCNC(c2cc(F)cc(F)c2)C1.
What is the InChIKey of 3-(3,5-difluorophenyl)piperazine-1-carboxylic acid?
The InChIKey is JYJAANVXFNIHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O2/c12-8-3-7(4-9(13)5-8)10-6-15(11(16)17)2-1-14-10/h3-5,10,14H,1-2,6H2,(H,16,17).
What are the key properties of 3-(3,5-difluorophenyl)piperazine-1-carboxylic acid?
3-(3,5-difluorophenyl)piperazine-1-carboxylic acid has a molecular weight of 242.22 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 175494242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).