1,1,1,3,3,3-hexafluoro-2-[5-[[6-(2-hydroxyethyl)-3-pyridinyl]oxy]-6-propyl-2-pyridinyl]propan-2-ol

C18H18F6N2O3 — CID 87198344

IUPAC1,1,1,3,3,3-hexafluoro-2-[5-[[6-(2-hydroxyethyl)-3-pyridinyl]oxy]-6-propyl-2-pyridinyl]propan-2-ol
SMILESCCCc1nc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CCO)nc1
InChIInChI=1S/C18H18F6N2O3/c1-2-3-13-14(29-12-5-4-11(8-9-27)25-10-12)6-7-15(26-13)16(28,17(19,20)21)18(22,23)24/h4-7,10,27-28H,2-3,8-9H2,1H3
InChIKeyKXPCGTNQYCUNSJ-UHFFFAOYSA-N
MW424.34 g/mol
LogP4.07
Rot. Bonds7

About 1,1,1,3,3,3-hexafluoro-2-[5-[[6-(2-hydroxyethyl)-3-pyridinyl]oxy]-6-propyl-2-pyridinyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[5-[[6-(2-hydroxyethyl)-3-pyridinyl]oxy]-6-propyl-2-pyridinyl]propan-2-ol (PubChem CID 87198344) has the molecular formula C18H18F6N2O3 and a molecular weight of 424.34 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[5-[[6-(2-hydroxyethyl)-3-pyridinyl]oxy]-6-propyl-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[5-[[6-(2-hydroxyethyl)-3-pyridinyl]oxy]-6-propyl-2-pyridinyl]propan-2-ol
PubChem CID87198344
Molecular FormulaC18H18F6N2O3
Molecular Weight424.34 g/mol
Exact Mass424.12
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[5-[[6-(2-hydroxyethyl)-3-pyridinyl]oxy]-6-propyl-2-pyridinyl]propan-2-ol
SMILESCCCc1nc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CCO)nc1
InChIInChI=1S/C18H18F6N2O3/c1-2-3-13-14(29-12-5-4-11(8-9-27)25-10-12)6-7-15(26-13)16(28,17(19,20)21)18(22,23)24/h4-7,10,27-28H,2-3,8-9H2,1H3
InChIKeyKXPCGTNQYCUNSJ-UHFFFAOYSA-N
XLogP4.07
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[5-[[6-(2-hydroxyethyl)-3-pyridinyl]oxy]-6-propyl-2-pyridinyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[5-[[6-(2-hydroxyethyl)-3-pyridinyl]oxy]-6-propyl-2-pyridinyl]propan-2-ol (CID 87198344) is 1,1,1,3,3,3-hexafluoro-2-[5-[[6-(2-hydroxyethyl)-3-pyridinyl]oxy]-6-propyl-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[5-[[6-(2-hydroxyethyl)-3-pyridinyl]oxy]-6-propyl-2-pyridinyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[5-[[6-(2-hydroxyethyl)-3-pyridinyl]oxy]-6-propyl-2-pyridinyl]propan-2-ol is CCCc1nc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CCO)nc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[5-[[6-(2-hydroxyethyl)-3-pyridinyl]oxy]-6-propyl-2-pyridinyl]propan-2-ol?
The InChIKey is KXPCGTNQYCUNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N2O3/c1-2-3-13-14(29-12-5-4-11(8-9-27)25-10-12)6-7-15(26-13)16(28,17(19,20)21)18(22,23)24/h4-7,10,27-28H,2-3,8-9H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[5-[[6-(2-hydroxyethyl)-3-pyridinyl]oxy]-6-propyl-2-pyridinyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[5-[[6-(2-hydroxyethyl)-3-pyridinyl]oxy]-6-propyl-2-pyridinyl]propan-2-ol has a molecular weight of 424.34 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[5-[[6-(2-hydroxyethyl)-3-pyridinyl]oxy]-6-propyl-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 87198344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).