[5-(1,1-difluoroethoxy)-3-[6-(1,1-difluoroethyl)-2-pyridinyl]cyclohexa-1,5-dien-1-yl]methanol

C16H17F4NO2 — CID 170147079

IUPAC[5-(1,1-difluoroethoxy)-3-[6-(1,1-difluoroethyl)-2-pyridinyl]cyclohexa-1,5-dien-1-yl]methanol
SMILESCC(F)(F)OC1=CC(CO)=CC(c2cccc(C(C)(F)F)n2)C1
InChIInChI=1S/C16H17F4NO2/c1-15(17,18)14-5-3-4-13(21-14)11-6-10(9-22)7-12(8-11)23-16(2,19)20/h3-7,11,22H,8-9H2,1-2H3
InChIKeyNJYIWOMBTUSDHQ-UHFFFAOYSA-N
MW331.31 g/mol
LogP4.11
Rot. Bonds5

About [5-(1,1-difluoroethoxy)-3-[6-(1,1-difluoroethyl)-2-pyridinyl]cyclohexa-1,5-dien-1-yl]methanol

[5-(1,1-difluoroethoxy)-3-[6-(1,1-difluoroethyl)-2-pyridinyl]cyclohexa-1,5-dien-1-yl]methanol (PubChem CID 170147079) has the molecular formula C16H17F4NO2 and a molecular weight of 331.31 g/mol. Its IUPAC name is [5-(1,1-difluoroethoxy)-3-[6-(1,1-difluoroethyl)-2-pyridinyl]cyclohexa-1,5-dien-1-yl]methanol.

Molecular Properties

Compound Name[5-(1,1-difluoroethoxy)-3-[6-(1,1-difluoroethyl)-2-pyridinyl]cyclohexa-1,5-dien-1-yl]methanol
PubChem CID170147079
Molecular FormulaC16H17F4NO2
Molecular Weight331.31 g/mol
Exact Mass331.12
IUPAC Name[5-(1,1-difluoroethoxy)-3-[6-(1,1-difluoroethyl)-2-pyridinyl]cyclohexa-1,5-dien-1-yl]methanol
SMILESCC(F)(F)OC1=CC(CO)=CC(c2cccc(C(C)(F)F)n2)C1
InChIInChI=1S/C16H17F4NO2/c1-15(17,18)14-5-3-4-13(21-14)11-6-10(9-22)7-12(8-11)23-16(2,19)20/h3-7,11,22H,8-9H2,1-2H3
InChIKeyNJYIWOMBTUSDHQ-UHFFFAOYSA-N
XLogP4.11
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(1,1-difluoroethoxy)-3-[6-(1,1-difluoroethyl)-2-pyridinyl]cyclohexa-1,5-dien-1-yl]methanol?
The IUPAC name of [5-(1,1-difluoroethoxy)-3-[6-(1,1-difluoroethyl)-2-pyridinyl]cyclohexa-1,5-dien-1-yl]methanol (CID 170147079) is [5-(1,1-difluoroethoxy)-3-[6-(1,1-difluoroethyl)-2-pyridinyl]cyclohexa-1,5-dien-1-yl]methanol.
What is the SMILES notation for [5-(1,1-difluoroethoxy)-3-[6-(1,1-difluoroethyl)-2-pyridinyl]cyclohexa-1,5-dien-1-yl]methanol?
The canonical SMILES for [5-(1,1-difluoroethoxy)-3-[6-(1,1-difluoroethyl)-2-pyridinyl]cyclohexa-1,5-dien-1-yl]methanol is CC(F)(F)OC1=CC(CO)=CC(c2cccc(C(C)(F)F)n2)C1.
What is the InChIKey of [5-(1,1-difluoroethoxy)-3-[6-(1,1-difluoroethyl)-2-pyridinyl]cyclohexa-1,5-dien-1-yl]methanol?
The InChIKey is NJYIWOMBTUSDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4NO2/c1-15(17,18)14-5-3-4-13(21-14)11-6-10(9-22)7-12(8-11)23-16(2,19)20/h3-7,11,22H,8-9H2,1-2H3.
What are the key properties of [5-(1,1-difluoroethoxy)-3-[6-(1,1-difluoroethyl)-2-pyridinyl]cyclohexa-1,5-dien-1-yl]methanol?
[5-(1,1-difluoroethoxy)-3-[6-(1,1-difluoroethyl)-2-pyridinyl]cyclohexa-1,5-dien-1-yl]methanol has a molecular weight of 331.31 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,1-difluoroethoxy)-3-[6-(1,1-difluoroethyl)-2-pyridinyl]cyclohexa-1,5-dien-1-yl]methanol is sourced from PubChem (CID 170147079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).