2-(3,3-difluoropiperidin-1-yl)-4-nitrobenzaldehyde

C12H12F2N2O3 — CID 71651577

IUPAC2-(3,3-difluoropiperidin-1-yl)-4-nitrobenzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])cc1N1CCCC(F)(F)C1
InChIInChI=1S/C12H12F2N2O3/c13-12(14)4-1-5-15(8-12)11-6-10(16(18)19)3-2-9(11)7-17/h2-3,6-7H,1,4-5,8H2
InChIKeyRGBMECAQRWZBHA-UHFFFAOYSA-N
MW270.23 g/mol
LogP2.64
Rot. Bonds3

About 2-(3,3-difluoropiperidin-1-yl)-4-nitrobenzaldehyde

2-(3,3-difluoropiperidin-1-yl)-4-nitrobenzaldehyde (PubChem CID 71651577) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.23 g/mol. Its IUPAC name is 2-(3,3-difluoropiperidin-1-yl)-4-nitrobenzaldehyde.

Molecular Properties

Compound Name2-(3,3-difluoropiperidin-1-yl)-4-nitrobenzaldehyde
PubChem CID71651577
Molecular FormulaC12H12F2N2O3
Molecular Weight270.23 g/mol
Exact Mass270.08
IUPAC Name2-(3,3-difluoropiperidin-1-yl)-4-nitrobenzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])cc1N1CCCC(F)(F)C1
InChIInChI=1S/C12H12F2N2O3/c13-12(14)4-1-5-15(8-12)11-6-10(16(18)19)3-2-9(11)7-17/h2-3,6-7H,1,4-5,8H2
InChIKeyRGBMECAQRWZBHA-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
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

2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
3,3-difluoro-1-(4-fluoro-2-nitrophenyl)piperidine
CID 86810649
1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine
CID 107083888
4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzaldehyde
CID 86810596
3-(3,3-difluoropiperidin-1-yl)-4-nitropyridine
CID 86811032
2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile
CID 170563429
3,3-difluoro-1-[(4-nitrophenyl)methyl]piperidine
CID 59410283
1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol
CID 115871374
1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol
CID 113343728
2-(6-azaspiro[3.4]octan-6-yl)-4-nitrobenzenesulfonamide
CID 84599399
4-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde
CID 114844581
2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde
CID 43083204

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropiperidin-1-yl)-4-nitrobenzaldehyde?
The IUPAC name of 2-(3,3-difluoropiperidin-1-yl)-4-nitrobenzaldehyde (CID 71651577) is 2-(3,3-difluoropiperidin-1-yl)-4-nitrobenzaldehyde.
What is the SMILES notation for 2-(3,3-difluoropiperidin-1-yl)-4-nitrobenzaldehyde?
The canonical SMILES for 2-(3,3-difluoropiperidin-1-yl)-4-nitrobenzaldehyde is O=Cc1ccc([N+](=O)[O-])cc1N1CCCC(F)(F)C1.
What is the InChIKey of 2-(3,3-difluoropiperidin-1-yl)-4-nitrobenzaldehyde?
The InChIKey is RGBMECAQRWZBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c13-12(14)4-1-5-15(8-12)11-6-10(16(18)19)3-2-9(11)7-17/h2-3,6-7H,1,4-5,8H2.
What are the key properties of 2-(3,3-difluoropiperidin-1-yl)-4-nitrobenzaldehyde?
2-(3,3-difluoropiperidin-1-yl)-4-nitrobenzaldehyde has a molecular weight of 270.23 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropiperidin-1-yl)-4-nitrobenzaldehyde is sourced from PubChem (CID 71651577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).