4-[(3-fluoro-2-isocyanatophenoxy)methyl]-1-methylpiperidine

C14H17FN2O2 — CID 169354346

IUPAC4-[(3-fluoro-2-isocyanatophenoxy)methyl]-1-methylpiperidine
SMILESCN1CCC(COc2cccc(F)c2N=C=O)CC1
InChIInChI=1S/C14H17FN2O2/c1-17-7-5-11(6-8-17)9-19-13-4-2-3-12(15)14(13)16-10-18/h2-4,11H,5-9H2,1H3
InChIKeyPSSWGOAVOPHZDN-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.51
Rot. Bonds4

About 4-[(3-fluoro-2-isocyanatophenoxy)methyl]-1-methylpiperidine

4-[(3-fluoro-2-isocyanatophenoxy)methyl]-1-methylpiperidine (PubChem CID 169354346) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is 4-[(3-fluoro-2-isocyanatophenoxy)methyl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[(3-fluoro-2-isocyanatophenoxy)methyl]-1-methylpiperidine
PubChem CID169354346
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Name4-[(3-fluoro-2-isocyanatophenoxy)methyl]-1-methylpiperidine
SMILESCN1CCC(COc2cccc(F)c2N=C=O)CC1
InChIInChI=1S/C14H17FN2O2/c1-17-7-5-11(6-8-17)9-19-13-4-2-3-12(15)14(13)16-10-18/h2-4,11H,5-9H2,1H3
InChIKeyPSSWGOAVOPHZDN-UHFFFAOYSA-N
XLogP2.51
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-2-isocyanatophenoxy)methyl]-1-methylpiperidine?
The IUPAC name of 4-[(3-fluoro-2-isocyanatophenoxy)methyl]-1-methylpiperidine (CID 169354346) is 4-[(3-fluoro-2-isocyanatophenoxy)methyl]-1-methylpiperidine.
What is the SMILES notation for 4-[(3-fluoro-2-isocyanatophenoxy)methyl]-1-methylpiperidine?
The canonical SMILES for 4-[(3-fluoro-2-isocyanatophenoxy)methyl]-1-methylpiperidine is CN1CCC(COc2cccc(F)c2N=C=O)CC1.
What is the InChIKey of 4-[(3-fluoro-2-isocyanatophenoxy)methyl]-1-methylpiperidine?
The InChIKey is PSSWGOAVOPHZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-17-7-5-11(6-8-17)9-19-13-4-2-3-12(15)14(13)16-10-18/h2-4,11H,5-9H2,1H3.
What are the key properties of 4-[(3-fluoro-2-isocyanatophenoxy)methyl]-1-methylpiperidine?
4-[(3-fluoro-2-isocyanatophenoxy)methyl]-1-methylpiperidine has a molecular weight of 264.30 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-2-isocyanatophenoxy)methyl]-1-methylpiperidine is sourced from PubChem (CID 169354346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).