1-(3,5-difluoro-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid

C13H14F2N2O4 — CID 104595753

IUPAC1-(3,5-difluoro-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C13H14F2N2O4/c1-13(12(18)19)4-2-3-5-16(13)10-7-8(14)6-9(15)11(10)17(20)21/h6-7H,2-5H2,1H3,(H,18,19)
InChIKeyYWEJDOAANXFEFL-UHFFFAOYSA-N
MW300.26 g/mol
LogP2.71
Rot. Bonds3

About 1-(3,5-difluoro-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid

1-(3,5-difluoro-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid (PubChem CID 104595753) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 1-(3,5-difluoro-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-difluoro-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid
PubChem CID104595753
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name1-(3,5-difluoro-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C13H14F2N2O4/c1-13(12(18)19)4-2-3-5-16(13)10-7-8(14)6-9(15)11(10)17(20)21/h6-7H,2-5H2,1H3,(H,18,19)
InChIKeyYWEJDOAANXFEFL-UHFFFAOYSA-N
XLogP2.71
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 52.71
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(3,5-difluoro-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid (CID 104595753) is 1-(3,5-difluoro-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3,5-difluoro-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(3,5-difluoro-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid is CC1(C(=O)O)CCCCN1c1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 1-(3,5-difluoro-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid?
The InChIKey is YWEJDOAANXFEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c1-13(12(18)19)4-2-3-5-16(13)10-7-8(14)6-9(15)11(10)17(20)21/h6-7H,2-5H2,1H3,(H,18,19).
What are the key properties of 1-(3,5-difluoro-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid?
1-(3,5-difluoro-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid has a molecular weight of 300.26 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104595753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).