4,4-difluoropiperidine-1-carbaldehyde;2-[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]ethanol

C23H23F5N2O3 — CID 144770671

IUPAC4,4-difluoropiperidine-1-carbaldehyde;2-[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]ethanol
SMILESCc1ccc(-c2cc(C(F)(F)F)c3oc(CCO)cc3c2)nc1.O=CN1CCC(F)(F)CC1
InChIInChI=1S/C17H14F3NO2.C6H9F2NO/c1-10-2-3-15(21-9-10)11-6-12-7-13(4-5-22)23-16(12)14(8-11)17(18,19)20;7-6(8)1-3-9(5-10)4-2-6/h2-3,6-9,22H,4-5H2,1H3;5H,1-4H2
InChIKeyNBVJTGFMJZLPSO-UHFFFAOYSA-N
MW470.44 g/mol
LogP5.23
Rot. Bonds4

About 4,4-difluoropiperidine-1-carbaldehyde;2-[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]ethanol

4,4-difluoropiperidine-1-carbaldehyde;2-[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]ethanol (PubChem CID 144770671) has the molecular formula C23H23F5N2O3 and a molecular weight of 470.44 g/mol. Its IUPAC name is 4,4-difluoropiperidine-1-carbaldehyde;2-[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]ethanol.

Molecular Properties

Compound Name4,4-difluoropiperidine-1-carbaldehyde;2-[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]ethanol
PubChem CID144770671
Molecular FormulaC23H23F5N2O3
Molecular Weight470.44 g/mol
Exact Mass470.16
IUPAC Name4,4-difluoropiperidine-1-carbaldehyde;2-[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]ethanol
SMILESCc1ccc(-c2cc(C(F)(F)F)c3oc(CCO)cc3c2)nc1.O=CN1CCC(F)(F)CC1
InChIInChI=1S/C17H14F3NO2.C6H9F2NO/c1-10-2-3-15(21-9-10)11-6-12-7-13(4-5-22)23-16(12)14(8-11)17(18,19)20;7-6(8)1-3-9(5-10)4-2-6/h2-3,6-9,22H,4-5H2,1H3;5H,1-4H2
InChIKeyNBVJTGFMJZLPSO-UHFFFAOYSA-N
XLogP5.23
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.44
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoropiperidine-1-carbaldehyde;2-[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]ethanol?
The IUPAC name of 4,4-difluoropiperidine-1-carbaldehyde;2-[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]ethanol (CID 144770671) is 4,4-difluoropiperidine-1-carbaldehyde;2-[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]ethanol.
What is the SMILES notation for 4,4-difluoropiperidine-1-carbaldehyde;2-[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]ethanol?
The canonical SMILES for 4,4-difluoropiperidine-1-carbaldehyde;2-[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]ethanol is Cc1ccc(-c2cc(C(F)(F)F)c3oc(CCO)cc3c2)nc1.O=CN1CCC(F)(F)CC1.
What is the InChIKey of 4,4-difluoropiperidine-1-carbaldehyde;2-[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]ethanol?
The InChIKey is NBVJTGFMJZLPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO2.C6H9F2NO/c1-10-2-3-15(21-9-10)11-6-12-7-13(4-5-22)23-16(12)14(8-11)17(18,19)20;7-6(8)1-3-9(5-10)4-2-6/h2-3,6-9,22H,4-5H2,1H3;5H,1-4H2.
What are the key properties of 4,4-difluoropiperidine-1-carbaldehyde;2-[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]ethanol?
4,4-difluoropiperidine-1-carbaldehyde;2-[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]ethanol has a molecular weight of 470.44 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoropiperidine-1-carbaldehyde;2-[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]ethanol is sourced from PubChem (CID 144770671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).