1-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methyl]-3-methylazetidin-3-ol

C19H17F2NO — CID 170736513

IUPAC1-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methyl]-3-methylazetidin-3-ol
SMILESCC1(O)CN(Cc2ccc(C#Cc3c(F)cccc3F)cc2)C1
InChIInChI=1S/C19H17F2NO/c1-19(23)12-22(13-19)11-15-7-5-14(6-8-15)9-10-16-17(20)3-2-4-18(16)21/h2-8,23H,11-13H2,1H3
InChIKeyDIPVKQJQCUVGFH-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.93
Rot. Bonds2

About 1-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methyl]-3-methylazetidin-3-ol

1-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methyl]-3-methylazetidin-3-ol (PubChem CID 170736513) has the molecular formula C19H17F2NO and a molecular weight of 313.35 g/mol. Its IUPAC name is 1-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methyl]-3-methylazetidin-3-ol.

Molecular Properties

Compound Name1-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methyl]-3-methylazetidin-3-ol
PubChem CID170736513
Molecular FormulaC19H17F2NO
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name1-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methyl]-3-methylazetidin-3-ol
SMILESCC1(O)CN(Cc2ccc(C#Cc3c(F)cccc3F)cc2)C1
InChIInChI=1S/C19H17F2NO/c1-19(23)12-22(13-19)11-15-7-5-14(6-8-15)9-10-16-17(20)3-2-4-18(16)21/h2-8,23H,11-13H2,1H3
InChIKeyDIPVKQJQCUVGFH-UHFFFAOYSA-N
XLogP2.93
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.93
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 1-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methyl]-3-methylazetidin-3-ol?
The IUPAC name of 1-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methyl]-3-methylazetidin-3-ol (CID 170736513) is 1-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methyl]-3-methylazetidin-3-ol.
What is the SMILES notation for 1-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methyl]-3-methylazetidin-3-ol?
The canonical SMILES for 1-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methyl]-3-methylazetidin-3-ol is CC1(O)CN(Cc2ccc(C#Cc3c(F)cccc3F)cc2)C1.
What is the InChIKey of 1-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methyl]-3-methylazetidin-3-ol?
The InChIKey is DIPVKQJQCUVGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO/c1-19(23)12-22(13-19)11-15-7-5-14(6-8-15)9-10-16-17(20)3-2-4-18(16)21/h2-8,23H,11-13H2,1H3.
What are the key properties of 1-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methyl]-3-methylazetidin-3-ol?
1-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methyl]-3-methylazetidin-3-ol has a molecular weight of 313.35 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methyl]-3-methylazetidin-3-ol is sourced from PubChem (CID 170736513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).