1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid

C12H13FN2O4 — CID 19624566

IUPAC1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C12H13FN2O4/c13-10-7-9(15(18)19)1-2-11(10)14-5-3-8(4-6-14)12(16)17/h1-2,7-8H,3-6H2,(H,16,17)
InChIKeyXPMOSINNTOGFGS-UHFFFAOYSA-N
MW268.24 g/mol
LogP2.03
Rot. Bonds3

About 1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid

1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid (PubChem CID 19624566) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is 1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
PubChem CID19624566
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C12H13FN2O4/c13-10-7-9(15(18)19)1-2-11(10)14-5-3-8(4-6-14)12(16)17/h1-2,7-8H,3-6H2,(H,16,17)
InChIKeyXPMOSINNTOGFGS-UHFFFAOYSA-N
XLogP2.03
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

1-(2-carbamoyl-4-nitrophenyl)piperidine-4-carboxylic acid
CID 24701679
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol
CID 164897625
1-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid
CID 156503762
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781
1-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031918
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228417
1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63032345
4-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide
CID 133487540
ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine
CID 170748946
3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315452
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid (CID 19624566) is 1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ccc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of 1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid?
The InChIKey is XPMOSINNTOGFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4/c13-10-7-9(15(18)19)1-2-11(10)14-5-3-8(4-6-14)12(16)17/h1-2,7-8H,3-6H2,(H,16,17).
What are the key properties of 1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid?
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid has a molecular weight of 268.24 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 19624566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).