4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one

C19H19F2NO3 — CID 142097409

IUPAC4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one
SMILESCC(F)(F)c1cccc(CN2C(=O)C(CCO)Oc3ccccc32)c1
InChIInChI=1S/C19H19F2NO3/c1-19(20,21)14-6-4-5-13(11-14)12-22-15-7-2-3-8-16(15)25-17(9-10-23)18(22)24/h2-8,11,17,23H,9-10,12H2,1H3
InChIKeyZVOYQVURHFIEQR-UHFFFAOYSA-N
MW347.36 g/mol
LogP3.47
Rot. Bonds5

About 4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one

4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one (PubChem CID 142097409) has the molecular formula C19H19F2NO3 and a molecular weight of 347.36 g/mol. Its IUPAC name is 4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one
PubChem CID142097409
Molecular FormulaC19H19F2NO3
Molecular Weight347.36 g/mol
Exact Mass347.13
IUPAC Name4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one
SMILESCC(F)(F)c1cccc(CN2C(=O)C(CCO)Oc3ccccc32)c1
InChIInChI=1S/C19H19F2NO3/c1-19(20,21)14-6-4-5-13(11-14)12-22-15-7-2-3-8-16(15)25-17(9-10-23)18(22)24/h2-8,11,17,23H,9-10,12H2,1H3
InChIKeyZVOYQVURHFIEQR-UHFFFAOYSA-N
XLogP3.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one (CID 142097409) is 4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one is CC(F)(F)c1cccc(CN2C(=O)C(CCO)Oc3ccccc32)c1.
What is the InChIKey of 4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
The InChIKey is ZVOYQVURHFIEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3/c1-19(20,21)14-6-4-5-13(11-14)12-22-15-7-2-3-8-16(15)25-17(9-10-23)18(22)24/h2-8,11,17,23H,9-10,12H2,1H3.
What are the key properties of 4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one has a molecular weight of 347.36 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 142097409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).