3,5-dichloro-4-[3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenol

C15H11Cl2F4NO3 — CID 18504606

IUPAC3,5-dichloro-4-[3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenol
SMILESOc1cc(Cl)c(OCCCOc2ncc(C(F)(F)F)cc2F)c(Cl)c1
InChIInChI=1S/C15H11Cl2F4NO3/c16-10-5-9(23)6-11(17)13(10)24-2-1-3-25-14-12(18)4-8(7-22-14)15(19,20)21/h4-7,23H,1-3H2
InChIKeyLISUZBTYQBRNEL-UHFFFAOYSA-N
MW400.16 g/mol
LogP5.10
Rot. Bonds6

About 3,5-dichloro-4-[3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenol

3,5-dichloro-4-[3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenol (PubChem CID 18504606) has the molecular formula C15H11Cl2F4NO3 and a molecular weight of 400.16 g/mol. Its IUPAC name is 3,5-dichloro-4-[3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenol.

Molecular Properties

Compound Name3,5-dichloro-4-[3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenol
PubChem CID18504606
Molecular FormulaC15H11Cl2F4NO3
Molecular Weight400.16 g/mol
Exact Mass399.01
IUPAC Name3,5-dichloro-4-[3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenol
SMILESOc1cc(Cl)c(OCCCOc2ncc(C(F)(F)F)cc2F)c(Cl)c1
InChIInChI=1S/C15H11Cl2F4NO3/c16-10-5-9(23)6-11(17)13(10)24-2-1-3-25-14-12(18)4-8(7-22-14)15(19,20)21/h4-7,23H,1-3H2
InChIKeyLISUZBTYQBRNEL-UHFFFAOYSA-N
XLogP5.10
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.16
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenol?
The IUPAC name of 3,5-dichloro-4-[3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenol (CID 18504606) is 3,5-dichloro-4-[3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenol.
What is the SMILES notation for 3,5-dichloro-4-[3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenol?
The canonical SMILES for 3,5-dichloro-4-[3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenol is Oc1cc(Cl)c(OCCCOc2ncc(C(F)(F)F)cc2F)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenol?
The InChIKey is LISUZBTYQBRNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F4NO3/c16-10-5-9(23)6-11(17)13(10)24-2-1-3-25-14-12(18)4-8(7-22-14)15(19,20)21/h4-7,23H,1-3H2.
What are the key properties of 3,5-dichloro-4-[3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenol?
3,5-dichloro-4-[3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenol has a molecular weight of 400.16 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenol is sourced from PubChem (CID 18504606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).