4-[1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-pyridinyl]phenol

C16H13F2NO — CID 162098772

IUPAC4-[1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-pyridinyl]phenol
SMILESC#CC1=CC=C(c2ccc(O)cc2)N(CC(F)F)C1=C
InChIInChI=1S/C16H13F2NO/c1-3-12-6-9-15(13-4-7-14(20)8-5-13)19(11(12)2)10-16(17)18/h1,4-9,16,20H,2,10H2
InChIKeyZLXRSXIMDJJWCA-UHFFFAOYSA-N
MW273.28 g/mol
LogP3.39
Rot. Bonds3

About 4-[1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-pyridinyl]phenol

4-[1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-pyridinyl]phenol (PubChem CID 162098772) has the molecular formula C16H13F2NO and a molecular weight of 273.28 g/mol. Its IUPAC name is 4-[1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-pyridinyl]phenol.

Molecular Properties

Compound Name4-[1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-pyridinyl]phenol
PubChem CID162098772
Molecular FormulaC16H13F2NO
Molecular Weight273.28 g/mol
Exact Mass273.10
IUPAC Name4-[1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-pyridinyl]phenol
SMILESC#CC1=CC=C(c2ccc(O)cc2)N(CC(F)F)C1=C
InChIInChI=1S/C16H13F2NO/c1-3-12-6-9-15(13-4-7-14(20)8-5-13)19(11(12)2)10-16(17)18/h1,4-9,16,20H,2,10H2
InChIKeyZLXRSXIMDJJWCA-UHFFFAOYSA-N
XLogP3.39
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-pyridinyl]phenol?
The IUPAC name of 4-[1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-pyridinyl]phenol (CID 162098772) is 4-[1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-pyridinyl]phenol.
What is the SMILES notation for 4-[1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-pyridinyl]phenol?
The canonical SMILES for 4-[1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-pyridinyl]phenol is C#CC1=CC=C(c2ccc(O)cc2)N(CC(F)F)C1=C.
What is the InChIKey of 4-[1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-pyridinyl]phenol?
The InChIKey is ZLXRSXIMDJJWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO/c1-3-12-6-9-15(13-4-7-14(20)8-5-13)19(11(12)2)10-16(17)18/h1,4-9,16,20H,2,10H2.
What are the key properties of 4-[1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-pyridinyl]phenol?
4-[1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-pyridinyl]phenol has a molecular weight of 273.28 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2-difluoroethyl)-5-ethynyl-6-methylidene-2-pyridinyl]phenol is sourced from PubChem (CID 162098772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).