2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-(4-phenylphenyl)ethanone

C21H13F2NO2 — CID 5278388

IUPAC2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-(4-phenylphenyl)ethanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)C(F)(F)c1nc2ccccc2o1
InChIInChI=1S/C21H13F2NO2/c22-21(23,20-24-17-8-4-5-9-18(17)26-20)19(25)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H
InChIKeyPRNKAAUINZVRHG-UHFFFAOYSA-N
MW349.34 g/mol
LogP5.47
Rot. Bonds4

About 2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-(4-phenylphenyl)ethanone

2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-(4-phenylphenyl)ethanone (PubChem CID 5278388) has the molecular formula C21H13F2NO2 and a molecular weight of 349.34 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-(4-phenylphenyl)ethanone
PubChem CID5278388
Molecular FormulaC21H13F2NO2
Molecular Weight349.34 g/mol
Exact Mass349.09
IUPAC Name2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-(4-phenylphenyl)ethanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)C(F)(F)c1nc2ccccc2o1
InChIInChI=1S/C21H13F2NO2/c22-21(23,20-24-17-8-4-5-9-18(17)26-20)19(25)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H
InChIKeyPRNKAAUINZVRHG-UHFFFAOYSA-N
XLogP5.47
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.34
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-phenylethanone
CID 5278386
2-[bromo(difluoro)methyl]-1,3-benzoxazole
CID 10681971
1-(1,3-benzoxazol-2-yl)-2,2,2-trifluoroethane-1,1-diol
CID 119082013
5-phenyl-2-(trifluoromethyl)-1,3-benzoxazole
CID 135058168
2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazole
CID 87259215
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone
CID 602357
3,3,3-trifluoro-2,2-dihydroxy-1-(4-phenylphenyl)propan-1-one
CID 162537864
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
CID 80996507
2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81357728
3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide
CID 158023892
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide
CID 9471511

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-(4-phenylphenyl)ethanone (CID 5278388) is 2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-(4-phenylphenyl)ethanone is O=C(c1ccc(-c2ccccc2)cc1)C(F)(F)c1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-(4-phenylphenyl)ethanone?
The InChIKey is PRNKAAUINZVRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2NO2/c22-21(23,20-24-17-8-4-5-9-18(17)26-20)19(25)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-(4-phenylphenyl)ethanone?
2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-(4-phenylphenyl)ethanone has a molecular weight of 349.34 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 5278388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).