4-ethynyl-4-(4-fluoro-2-nitrophenoxy)piperidine-1-carbaldehyde

C14H13FN2O4 — CID 21272574

IUPAC4-ethynyl-4-(4-fluoro-2-nitrophenoxy)piperidine-1-carbaldehyde
SMILESC#CC1(Oc2ccc(F)cc2[N+](=O)[O-])CCN(C=O)CC1
InChIInChI=1S/C14H13FN2O4/c1-2-14(5-7-16(10-18)8-6-14)21-13-4-3-11(15)9-12(13)17(19)20/h1,3-4,9-10H,5-8H2
InChIKeyPYPSRIGCLBDXDQ-UHFFFAOYSA-N
MW292.27 g/mol
LogP1.74
Rot. Bonds4

About 4-ethynyl-4-(4-fluoro-2-nitrophenoxy)piperidine-1-carbaldehyde

4-ethynyl-4-(4-fluoro-2-nitrophenoxy)piperidine-1-carbaldehyde (PubChem CID 21272574) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is 4-ethynyl-4-(4-fluoro-2-nitrophenoxy)piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-ethynyl-4-(4-fluoro-2-nitrophenoxy)piperidine-1-carbaldehyde
PubChem CID21272574
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Name4-ethynyl-4-(4-fluoro-2-nitrophenoxy)piperidine-1-carbaldehyde
SMILESC#CC1(Oc2ccc(F)cc2[N+](=O)[O-])CCN(C=O)CC1
InChIInChI=1S/C14H13FN2O4/c1-2-14(5-7-16(10-18)8-6-14)21-13-4-3-11(15)9-12(13)17(19)20/h1,3-4,9-10H,5-8H2
InChIKeyPYPSRIGCLBDXDQ-UHFFFAOYSA-N
XLogP1.74
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.74
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-4-(4-fluoro-2-nitrophenoxy)piperidine-1-carbaldehyde?
The IUPAC name of 4-ethynyl-4-(4-fluoro-2-nitrophenoxy)piperidine-1-carbaldehyde (CID 21272574) is 4-ethynyl-4-(4-fluoro-2-nitrophenoxy)piperidine-1-carbaldehyde.
What is the SMILES notation for 4-ethynyl-4-(4-fluoro-2-nitrophenoxy)piperidine-1-carbaldehyde?
The canonical SMILES for 4-ethynyl-4-(4-fluoro-2-nitrophenoxy)piperidine-1-carbaldehyde is C#CC1(Oc2ccc(F)cc2[N+](=O)[O-])CCN(C=O)CC1.
What is the InChIKey of 4-ethynyl-4-(4-fluoro-2-nitrophenoxy)piperidine-1-carbaldehyde?
The InChIKey is PYPSRIGCLBDXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4/c1-2-14(5-7-16(10-18)8-6-14)21-13-4-3-11(15)9-12(13)17(19)20/h1,3-4,9-10H,5-8H2.
What are the key properties of 4-ethynyl-4-(4-fluoro-2-nitrophenoxy)piperidine-1-carbaldehyde?
4-ethynyl-4-(4-fluoro-2-nitrophenoxy)piperidine-1-carbaldehyde has a molecular weight of 292.27 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-4-(4-fluoro-2-nitrophenoxy)piperidine-1-carbaldehyde is sourced from PubChem (CID 21272574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).