1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperidine-4-carboxylic acid

C13H14F2N2O4 — CID 63124080

IUPAC1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2c([N+](=O)[O-])ccc(F)c2F)CC1
InChIInChI=1S/C13H14F2N2O4/c1-13(12(18)19)4-6-16(7-5-13)11-9(17(20)21)3-2-8(14)10(11)15/h2-3H,4-7H2,1H3,(H,18,19)
InChIKeyLDNDTDMNWHZIFS-UHFFFAOYSA-N
MW300.26 g/mol
LogP2.56
Rot. Bonds3

About 1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperidine-4-carboxylic acid

1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperidine-4-carboxylic acid (PubChem CID 63124080) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperidine-4-carboxylic acid
PubChem CID63124080
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2c([N+](=O)[O-])ccc(F)c2F)CC1
InChIInChI=1S/C13H14F2N2O4/c1-13(12(18)19)4-6-16(7-5-13)11-9(17(20)21)3-2-8(14)10(11)15/h2-3H,4-7H2,1H3,(H,18,19)
InChIKeyLDNDTDMNWHZIFS-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
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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Related Compounds

1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperidin-4-ol
CID 81116432
(3S)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-3-ol
CID 104892831
1-(2,3-difluoro-6-nitrophenyl)piperidine-4-carbaldehyde
CID 62664325
1-[1-(2,3-difluoro-6-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63249654
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63670398
1-(4-methoxy-2-nitrophenyl)-4-methylpiperidine-4-carboxylic acid
CID 63124556
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107350125
[4-(2,3-difluoro-6-nitrophenyl)morpholin-2-yl]methanol
CID 81219753
1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid
CID 62533137
3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 55166924
2-(2,3-difluoro-6-nitroanilino)-1-methylcyclopentane-1-carboxylic acid
CID 82763682
1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 66078140

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperidine-4-carboxylic acid (CID 63124080) is 1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(c2c([N+](=O)[O-])ccc(F)c2F)CC1.
What is the InChIKey of 1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperidine-4-carboxylic acid?
The InChIKey is LDNDTDMNWHZIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c1-13(12(18)19)4-6-16(7-5-13)11-9(17(20)21)3-2-8(14)10(11)15/h2-3H,4-7H2,1H3,(H,18,19).
What are the key properties of 1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperidine-4-carboxylic acid?
1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperidine-4-carboxylic acid has a molecular weight of 300.26 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63124080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).