[3-isocyano-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol

C14H9F3N2O2 — CID 123574922

IUPAC[3-isocyano-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol
SMILES[C-]#[N+]c1cc(CO)ccc1Oc1cccc(C(F)(F)F)n1
InChIInChI=1S/C14H9F3N2O2/c1-18-10-7-9(8-20)5-6-11(10)21-13-4-2-3-12(19-13)14(15,16)17/h2-7,20H,8H2
InChIKeyNWCSECHWXDOSQR-UHFFFAOYSA-N
MW294.23 g/mol
LogP3.94
Rot. Bonds3

About [3-isocyano-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol

[3-isocyano-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol (PubChem CID 123574922) has the molecular formula C14H9F3N2O2 and a molecular weight of 294.23 g/mol. Its IUPAC name is [3-isocyano-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol.

Molecular Properties

Compound Name[3-isocyano-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol
PubChem CID123574922
Molecular FormulaC14H9F3N2O2
Molecular Weight294.23 g/mol
Exact Mass294.06
IUPAC Name[3-isocyano-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol
SMILES[C-]#[N+]c1cc(CO)ccc1Oc1cccc(C(F)(F)F)n1
InChIInChI=1S/C14H9F3N2O2/c1-18-10-7-9(8-20)5-6-11(10)21-13-4-2-3-12(19-13)14(15,16)17/h2-7,20H,8H2
InChIKeyNWCSECHWXDOSQR-UHFFFAOYSA-N
XLogP3.94
TPSA46.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-isocyano-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol?
The IUPAC name of [3-isocyano-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol (CID 123574922) is [3-isocyano-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol.
What is the SMILES notation for [3-isocyano-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol?
The canonical SMILES for [3-isocyano-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol is [C-]#[N+]c1cc(CO)ccc1Oc1cccc(C(F)(F)F)n1.
What is the InChIKey of [3-isocyano-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol?
The InChIKey is NWCSECHWXDOSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O2/c1-18-10-7-9(8-20)5-6-11(10)21-13-4-2-3-12(19-13)14(15,16)17/h2-7,20H,8H2.
What are the key properties of [3-isocyano-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol?
[3-isocyano-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol has a molecular weight of 294.23 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-isocyano-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol is sourced from PubChem (CID 123574922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).