2-[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]acetic acid

C13H14BrFN2O4 — CID 116736600

IUPAC2-[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCCN1c1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14BrFN2O4/c14-9-6-11(12(17(20)21)7-10(9)15)16-4-2-1-3-8(16)5-13(18)19/h6-8H,1-5H2,(H,18,19)
InChIKeyNUARRHFMVQHNIQ-UHFFFAOYSA-N
MW361.17 g/mol
LogP3.33
Rot. Bonds4

About 2-[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]acetic acid

2-[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]acetic acid (PubChem CID 116736600) has the molecular formula C13H14BrFN2O4 and a molecular weight of 361.17 g/mol. Its IUPAC name is 2-[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]acetic acid
PubChem CID116736600
Molecular FormulaC13H14BrFN2O4
Molecular Weight361.17 g/mol
Exact Mass360.01
IUPAC Name2-[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCCN1c1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14BrFN2O4/c14-9-6-11(12(17(20)21)7-10(9)15)16-4-2-1-3-8(16)5-13(18)19/h6-8H,1-5H2,(H,18,19)
InChIKeyNUARRHFMVQHNIQ-UHFFFAOYSA-N
XLogP3.33
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]acetic acid (CID 116736600) is 2-[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]acetic acid is O=C(O)CC1CCCCN1c1cc(Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]acetic acid?
The InChIKey is NUARRHFMVQHNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O4/c14-9-6-11(12(17(20)21)7-10(9)15)16-4-2-1-3-8(16)5-13(18)19/h6-8H,1-5H2,(H,18,19).
What are the key properties of 2-[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]acetic acid?
2-[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]acetic acid has a molecular weight of 361.17 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]acetic acid is sourced from PubChem (CID 116736600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).