4-[3-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]propoxy]-3,5-dichlorophenol

C16H11Cl2F6NO3 — CID 18504585

IUPAC4-[3-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]propoxy]-3,5-dichlorophenol
SMILESOc1cc(Cl)c(OCCCOc2ncc(C(F)(F)F)cc2C(F)(F)F)c(Cl)c1
InChIInChI=1S/C16H11Cl2F6NO3/c17-11-5-9(26)6-12(18)13(11)27-2-1-3-28-14-10(16(22,23)24)4-8(7-25-14)15(19,20)21/h4-7,26H,1-3H2
InChIKeyLWYHJWZNHYADPV-UHFFFAOYSA-N
MW450.16 g/mol
LogP5.98
Rot. Bonds6

About 4-[3-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]propoxy]-3,5-dichlorophenol

4-[3-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]propoxy]-3,5-dichlorophenol (PubChem CID 18504585) has the molecular formula C16H11Cl2F6NO3 and a molecular weight of 450.16 g/mol. Its IUPAC name is 4-[3-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]propoxy]-3,5-dichlorophenol.

Molecular Properties

Compound Name4-[3-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]propoxy]-3,5-dichlorophenol
PubChem CID18504585
Molecular FormulaC16H11Cl2F6NO3
Molecular Weight450.16 g/mol
Exact Mass449.00
IUPAC Name4-[3-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]propoxy]-3,5-dichlorophenol
SMILESOc1cc(Cl)c(OCCCOc2ncc(C(F)(F)F)cc2C(F)(F)F)c(Cl)c1
InChIInChI=1S/C16H11Cl2F6NO3/c17-11-5-9(26)6-12(18)13(11)27-2-1-3-28-14-10(16(22,23)24)4-8(7-25-14)15(19,20)21/h4-7,26H,1-3H2
InChIKeyLWYHJWZNHYADPV-UHFFFAOYSA-N
XLogP5.98
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.16
LogP ≤ 55.98
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 4-[3-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]propoxy]-3,5-dichlorophenol?
The IUPAC name of 4-[3-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]propoxy]-3,5-dichlorophenol (CID 18504585) is 4-[3-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]propoxy]-3,5-dichlorophenol.
What is the SMILES notation for 4-[3-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]propoxy]-3,5-dichlorophenol?
The canonical SMILES for 4-[3-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]propoxy]-3,5-dichlorophenol is Oc1cc(Cl)c(OCCCOc2ncc(C(F)(F)F)cc2C(F)(F)F)c(Cl)c1.
What is the InChIKey of 4-[3-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]propoxy]-3,5-dichlorophenol?
The InChIKey is LWYHJWZNHYADPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F6NO3/c17-11-5-9(26)6-12(18)13(11)27-2-1-3-28-14-10(16(22,23)24)4-8(7-25-14)15(19,20)21/h4-7,26H,1-3H2.
What are the key properties of 4-[3-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]propoxy]-3,5-dichlorophenol?
4-[3-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]propoxy]-3,5-dichlorophenol has a molecular weight of 450.16 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]propoxy]-3,5-dichlorophenol is sourced from PubChem (CID 18504585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).