1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-(trifluoromethoxy)propan-2-ol

C16H13F6NO4 — CID 19753530

IUPAC1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-(trifluoromethoxy)propan-2-ol
SMILESOC(COCc1cccc(Oc2ccccc2)n1)(OC(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H13F6NO4/c17-15(18,19)14(24,27-16(20,21)22)10-25-9-11-5-4-8-13(23-11)26-12-6-2-1-3-7-12/h1-8,24H,9-10H2
InChIKeyPLDYNXRHEBQIFV-UHFFFAOYSA-N
MW397.27 g/mol
LogP4.18
Rot. Bonds7

About 1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-(trifluoromethoxy)propan-2-ol

1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-(trifluoromethoxy)propan-2-ol (PubChem CID 19753530) has the molecular formula C16H13F6NO4 and a molecular weight of 397.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-(trifluoromethoxy)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-(trifluoromethoxy)propan-2-ol
PubChem CID19753530
Molecular FormulaC16H13F6NO4
Molecular Weight397.27 g/mol
Exact Mass397.07
IUPAC Name1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-(trifluoromethoxy)propan-2-ol
SMILESOC(COCc1cccc(Oc2ccccc2)n1)(OC(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H13F6NO4/c17-15(18,19)14(24,27-16(20,21)22)10-25-9-11-5-4-8-13(23-11)26-12-6-2-1-3-7-12/h1-8,24H,9-10H2
InChIKeyPLDYNXRHEBQIFV-UHFFFAOYSA-N
XLogP4.18
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-(trifluoromethoxy)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-(trifluoromethoxy)propan-2-ol (CID 19753530) is 1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-(trifluoromethoxy)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-(trifluoromethoxy)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-(trifluoromethoxy)propan-2-ol is OC(COCc1cccc(Oc2ccccc2)n1)(OC(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-(trifluoromethoxy)propan-2-ol?
The InChIKey is PLDYNXRHEBQIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6NO4/c17-15(18,19)14(24,27-16(20,21)22)10-25-9-11-5-4-8-13(23-11)26-12-6-2-1-3-7-12/h1-8,24H,9-10H2.
What are the key properties of 1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-(trifluoromethoxy)propan-2-ol?
1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-(trifluoromethoxy)propan-2-ol has a molecular weight of 397.27 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-(trifluoromethoxy)propan-2-ol is sourced from PubChem (CID 19753530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).