[2-[(3-methyl-2-pyridinyl)oxymethyl]-3-(trifluoromethyl)phenyl] cyanate

C15H11F3N2O2 — CID 144783973

IUPAC[2-[(3-methyl-2-pyridinyl)oxymethyl]-3-(trifluoromethyl)phenyl] cyanate
SMILESCc1cccnc1OCc1c(OC#N)cccc1C(F)(F)F
InChIInChI=1S/C15H11F3N2O2/c1-10-4-3-7-20-14(10)21-8-11-12(15(16,17)18)5-2-6-13(11)22-9-19/h2-7H,8H2,1H3
InChIKeyURXOTRVBJQWYLB-UHFFFAOYSA-N
MW308.26 g/mol
LogP3.85
Rot. Bonds4

About [2-[(3-methyl-2-pyridinyl)oxymethyl]-3-(trifluoromethyl)phenyl] cyanate

[2-[(3-methyl-2-pyridinyl)oxymethyl]-3-(trifluoromethyl)phenyl] cyanate (PubChem CID 144783973) has the molecular formula C15H11F3N2O2 and a molecular weight of 308.26 g/mol. Its IUPAC name is [2-[(3-methyl-2-pyridinyl)oxymethyl]-3-(trifluoromethyl)phenyl] cyanate.

Molecular Properties

Compound Name[2-[(3-methyl-2-pyridinyl)oxymethyl]-3-(trifluoromethyl)phenyl] cyanate
PubChem CID144783973
Molecular FormulaC15H11F3N2O2
Molecular Weight308.26 g/mol
Exact Mass308.08
IUPAC Name[2-[(3-methyl-2-pyridinyl)oxymethyl]-3-(trifluoromethyl)phenyl] cyanate
SMILESCc1cccnc1OCc1c(OC#N)cccc1C(F)(F)F
InChIInChI=1S/C15H11F3N2O2/c1-10-4-3-7-20-14(10)21-8-11-12(15(16,17)18)5-2-6-13(11)22-9-19/h2-7H,8H2,1H3
InChIKeyURXOTRVBJQWYLB-UHFFFAOYSA-N
XLogP3.85
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-2-[(3-methyl-2-pyridinyl)oxymethyl]aniline
CID 144783936
2-[2-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile
CID 24708942
3-methoxy-N-methyl-2-[(3-methyl-2-pyridinyl)oxymethyl]aniline
CID 144784150
N,3-dimethyl-2-[(3-methyl-2-pyridinyl)oxymethyl]aniline
CID 144784540
3-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]pyridin-2-amine
CID 10356638
N-methyl-3-methylsulfanyl-2-[[3-(trifluoromethyl)-2-pyridinyl]oxymethyl]aniline
CID 144783967
2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenol
CID 60869902
[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl] cyanate
CID 129110258
4-methyl-3-[[2-(trifluoromethyl)phenoxy]methyl]-1H-indole
CID 117184552
2-methyl-3-(trifluoromethyl)pyridine
CID 14761443
O-[3-(trifluoromethyl)-2-pyridinyl]hydroxylamine
CID 75176185
3-amino-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile
CID 61388483

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-2-pyridinyl)oxymethyl]-3-(trifluoromethyl)phenyl] cyanate?
The IUPAC name of [2-[(3-methyl-2-pyridinyl)oxymethyl]-3-(trifluoromethyl)phenyl] cyanate (CID 144783973) is [2-[(3-methyl-2-pyridinyl)oxymethyl]-3-(trifluoromethyl)phenyl] cyanate.
What is the SMILES notation for [2-[(3-methyl-2-pyridinyl)oxymethyl]-3-(trifluoromethyl)phenyl] cyanate?
The canonical SMILES for [2-[(3-methyl-2-pyridinyl)oxymethyl]-3-(trifluoromethyl)phenyl] cyanate is Cc1cccnc1OCc1c(OC#N)cccc1C(F)(F)F.
What is the InChIKey of [2-[(3-methyl-2-pyridinyl)oxymethyl]-3-(trifluoromethyl)phenyl] cyanate?
The InChIKey is URXOTRVBJQWYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O2/c1-10-4-3-7-20-14(10)21-8-11-12(15(16,17)18)5-2-6-13(11)22-9-19/h2-7H,8H2,1H3.
What are the key properties of [2-[(3-methyl-2-pyridinyl)oxymethyl]-3-(trifluoromethyl)phenyl] cyanate?
[2-[(3-methyl-2-pyridinyl)oxymethyl]-3-(trifluoromethyl)phenyl] cyanate has a molecular weight of 308.26 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyl-2-pyridinyl)oxymethyl]-3-(trifluoromethyl)phenyl] cyanate is sourced from PubChem (CID 144783973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).