2-piperazin-1-yl-2-(3,4,5-trifluorophenyl)acetic acid

C12H13F3N2O2 — CID 55148515

IUPAC2-piperazin-1-yl-2-(3,4,5-trifluorophenyl)acetic acid
SMILESO=C(O)C(c1cc(F)c(F)c(F)c1)N1CCNCC1
InChIInChI=1S/C12H13F3N2O2/c13-8-5-7(6-9(14)10(8)15)11(12(18)19)17-3-1-16-2-4-17/h5-6,11,16H,1-4H2,(H,18,19)
InChIKeyPNUOMJABNNIQJC-UHFFFAOYSA-N
MW274.24 g/mol
LogP1.13
Rot. Bonds3

About 2-piperazin-1-yl-2-(3,4,5-trifluorophenyl)acetic acid

2-piperazin-1-yl-2-(3,4,5-trifluorophenyl)acetic acid (PubChem CID 55148515) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 2-piperazin-1-yl-2-(3,4,5-trifluorophenyl)acetic acid.

Molecular Properties

Compound Name2-piperazin-1-yl-2-(3,4,5-trifluorophenyl)acetic acid
PubChem CID55148515
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name2-piperazin-1-yl-2-(3,4,5-trifluorophenyl)acetic acid
SMILESO=C(O)C(c1cc(F)c(F)c(F)c1)N1CCNCC1
InChIInChI=1S/C12H13F3N2O2/c13-8-5-7(6-9(14)10(8)15)11(12(18)19)17-3-1-16-2-4-17/h5-6,11,16H,1-4H2,(H,18,19)
InChIKeyPNUOMJABNNIQJC-UHFFFAOYSA-N
XLogP1.13
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-phenyl-2-piperazin-1-ylacetic acid
CID 93409057
2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid
CID 54890531
2-(4-bromophenyl)-2-piperazin-1-ylacetic acid
CID 11145832
2-(1,4-diazepan-1-yl)-2-phenylacetic acid
CID 54890245
1-(3,4-difluorophenyl)-1-piperazin-1-ylpropan-2-one
CID 116859873
2-(3,5-difluorophenyl)-2-pyrrolidin-1-ylacetic acid
CID 106531817
2-(5-bromo-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetic acid
CID 54890387
1-[(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171278008
(2S)-2-piperazin-1-yl-2-pyridin-3-ylacetic acid
CID 93409129
2-(4-acetylphenyl)-2-(1,4,7,10-tetrazacyclododec-1-yl)acetic acid
CID 118413005
2-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 107104754
2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid
CID 54890579

Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-yl-2-(3,4,5-trifluorophenyl)acetic acid?
The IUPAC name of 2-piperazin-1-yl-2-(3,4,5-trifluorophenyl)acetic acid (CID 55148515) is 2-piperazin-1-yl-2-(3,4,5-trifluorophenyl)acetic acid.
What is the SMILES notation for 2-piperazin-1-yl-2-(3,4,5-trifluorophenyl)acetic acid?
The canonical SMILES for 2-piperazin-1-yl-2-(3,4,5-trifluorophenyl)acetic acid is O=C(O)C(c1cc(F)c(F)c(F)c1)N1CCNCC1.
What is the InChIKey of 2-piperazin-1-yl-2-(3,4,5-trifluorophenyl)acetic acid?
The InChIKey is PNUOMJABNNIQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c13-8-5-7(6-9(14)10(8)15)11(12(18)19)17-3-1-16-2-4-17/h5-6,11,16H,1-4H2,(H,18,19).
What are the key properties of 2-piperazin-1-yl-2-(3,4,5-trifluorophenyl)acetic acid?
2-piperazin-1-yl-2-(3,4,5-trifluorophenyl)acetic acid has a molecular weight of 274.24 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-yl-2-(3,4,5-trifluorophenyl)acetic acid is sourced from PubChem (CID 55148515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).