2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid

C18H18FN3O4 — CID 68874014

IUPAC2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C18H18FN3O4/c19-15-12-14(22(25)26)6-7-16(15)20-8-10-21(11-9-20)17(18(23)24)13-4-2-1-3-5-13/h1-7,12,17H,8-11H2,(H,23,24)
InChIKeyHMOWOFYGGFYNJY-UHFFFAOYSA-N
MW359.36 g/mol
LogP2.68
Rot. Bonds5

About 2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid

2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid (PubChem CID 68874014) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is 2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid
PubChem CID68874014
Molecular FormulaC18H18FN3O4
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC Name2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C18H18FN3O4/c19-15-12-14(22(25)26)6-7-16(15)20-8-10-21(11-9-20)17(18(23)24)13-4-2-1-3-5-13/h1-7,12,17H,8-11H2,(H,23,24)
InChIKeyHMOWOFYGGFYNJY-UHFFFAOYSA-N
XLogP2.68
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid?
The IUPAC name of 2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid (CID 68874014) is 2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid is O=C(O)C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of 2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid?
The InChIKey is HMOWOFYGGFYNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4/c19-15-12-14(22(25)26)6-7-16(15)20-8-10-21(11-9-20)17(18(23)24)13-4-2-1-3-5-13/h1-7,12,17H,8-11H2,(H,23,24).
What are the key properties of 2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid?
2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid has a molecular weight of 359.36 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid is sourced from PubChem (CID 68874014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).