1-(4-fluoro-2-nitrophenyl)piperidine-4-carbaldehyde

C12H13FN2O3 — CID 62662917

IUPAC1-(4-fluoro-2-nitrophenyl)piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H13FN2O3/c13-10-1-2-11(12(7-10)15(17)18)14-5-3-9(8-16)4-6-14/h1-2,7-9H,3-6H2
InChIKeyDUAPNXSMGXLKEH-UHFFFAOYSA-N
MW252.24 g/mol
LogP2.15
Rot. Bonds3

About 1-(4-fluoro-2-nitrophenyl)piperidine-4-carbaldehyde

1-(4-fluoro-2-nitrophenyl)piperidine-4-carbaldehyde (PubChem CID 62662917) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is 1-(4-fluoro-2-nitrophenyl)piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-fluoro-2-nitrophenyl)piperidine-4-carbaldehyde
PubChem CID62662917
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name1-(4-fluoro-2-nitrophenyl)piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H13FN2O3/c13-10-1-2-11(12(7-10)15(17)18)14-5-3-9(8-16)4-6-14/h1-2,7-9H,3-6H2
InChIKeyDUAPNXSMGXLKEH-UHFFFAOYSA-N
XLogP2.15
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 52.15
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

N-cyclopropyl-1-(4-fluoro-2-nitrophenyl)piperidin-4-amine
CID 133381166
4-(4-formylpiperidin-1-yl)-3-nitrobenzamide
CID 62664330
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435
4-(4-fluoro-2-nitrophenyl)thiomorpholine
CID 52679103
[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]methanesulfonamide
CID 56805189
1-(4-fluoro-2-nitrophenyl)azetidin-3-amine
CID 65249693
1-(4-fluoro-2-nitrophenyl)-4-(triazol-1-yl)piperidine
CID 75398503
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
1-(azetidin-3-yl)-4-(4-fluoro-2-nitrophenyl)piperazine
CID 66203741
3-[[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315363
1-(2,3-difluoro-6-nitrophenyl)piperidine-4-carbaldehyde
CID 62664325
tert-butyl N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 53255560

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-nitrophenyl)piperidine-4-carbaldehyde?
The IUPAC name of 1-(4-fluoro-2-nitrophenyl)piperidine-4-carbaldehyde (CID 62662917) is 1-(4-fluoro-2-nitrophenyl)piperidine-4-carbaldehyde.
What is the SMILES notation for 1-(4-fluoro-2-nitrophenyl)piperidine-4-carbaldehyde?
The canonical SMILES for 1-(4-fluoro-2-nitrophenyl)piperidine-4-carbaldehyde is O=CC1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(4-fluoro-2-nitrophenyl)piperidine-4-carbaldehyde?
The InChIKey is DUAPNXSMGXLKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c13-10-1-2-11(12(7-10)15(17)18)14-5-3-9(8-16)4-6-14/h1-2,7-9H,3-6H2.
What are the key properties of 1-(4-fluoro-2-nitrophenyl)piperidine-4-carbaldehyde?
1-(4-fluoro-2-nitrophenyl)piperidine-4-carbaldehyde has a molecular weight of 252.24 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-nitrophenyl)piperidine-4-carbaldehyde is sourced from PubChem (CID 62662917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).