1-(2,3-difluoro-6-nitrophenyl)piperidine-4-carbaldehyde

C12H12F2N2O3 — CID 62664325

IUPAC1-(2,3-difluoro-6-nitrophenyl)piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2c([N+](=O)[O-])ccc(F)c2F)CC1
InChIInChI=1S/C12H12F2N2O3/c13-9-1-2-10(16(18)19)12(11(9)14)15-5-3-8(7-17)4-6-15/h1-2,7-8H,3-6H2
InChIKeySZFQJMPNJSKQDL-UHFFFAOYSA-N
MW270.23 g/mol
LogP2.29
Rot. Bonds3

About 1-(2,3-difluoro-6-nitrophenyl)piperidine-4-carbaldehyde

1-(2,3-difluoro-6-nitrophenyl)piperidine-4-carbaldehyde (PubChem CID 62664325) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.23 g/mol. Its IUPAC name is 1-(2,3-difluoro-6-nitrophenyl)piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-(2,3-difluoro-6-nitrophenyl)piperidine-4-carbaldehyde
PubChem CID62664325
Molecular FormulaC12H12F2N2O3
Molecular Weight270.23 g/mol
Exact Mass270.08
IUPAC Name1-(2,3-difluoro-6-nitrophenyl)piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2c([N+](=O)[O-])ccc(F)c2F)CC1
InChIInChI=1S/C12H12F2N2O3/c13-9-1-2-10(16(18)19)12(11(9)14)15-5-3-8(7-17)4-6-15/h1-2,7-8H,3-6H2
InChIKeySZFQJMPNJSKQDL-UHFFFAOYSA-N
XLogP2.29
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

(3S)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-3-ol
CID 104892831
1-[1-(2,3-difluoro-6-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63249654
1-(4-fluoro-2-nitrophenyl)piperidine-4-carbaldehyde
CID 62662917
1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperidin-4-ol
CID 81116432
1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperidine-4-carboxylic acid
CID 63124080
[4-(2,3-difluoro-6-nitrophenyl)morpholin-2-yl]methanol
CID 81219753
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
4-(4-formylpiperidin-1-yl)-3-nitrobenzamide
CID 62664330
3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 81285282
2-[4-(2,3-difluoro-6-nitrophenyl)thiomorpholin-3-yl]acetic acid
CID 66443526
1-(5-nitro-2-pyridinyl)piperidine-4-carbaldehyde
CID 62663272
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-6-nitrophenyl)piperidine-4-carbaldehyde?
The IUPAC name of 1-(2,3-difluoro-6-nitrophenyl)piperidine-4-carbaldehyde (CID 62664325) is 1-(2,3-difluoro-6-nitrophenyl)piperidine-4-carbaldehyde.
What is the SMILES notation for 1-(2,3-difluoro-6-nitrophenyl)piperidine-4-carbaldehyde?
The canonical SMILES for 1-(2,3-difluoro-6-nitrophenyl)piperidine-4-carbaldehyde is O=CC1CCN(c2c([N+](=O)[O-])ccc(F)c2F)CC1.
What is the InChIKey of 1-(2,3-difluoro-6-nitrophenyl)piperidine-4-carbaldehyde?
The InChIKey is SZFQJMPNJSKQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c13-9-1-2-10(16(18)19)12(11(9)14)15-5-3-8(7-17)4-6-15/h1-2,7-8H,3-6H2.
What are the key properties of 1-(2,3-difluoro-6-nitrophenyl)piperidine-4-carbaldehyde?
1-(2,3-difluoro-6-nitrophenyl)piperidine-4-carbaldehyde has a molecular weight of 270.23 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-6-nitrophenyl)piperidine-4-carbaldehyde is sourced from PubChem (CID 62664325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).