1-(2,2-difluoro-3H-1,3-benzoxazol-6-yl)-4-(2-fluorophenyl)butane-1,4-dione

C17H12F3NO3 — CID 162593739

IUPAC1-(2,2-difluoro-3H-1,3-benzoxazol-6-yl)-4-(2-fluorophenyl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)OC(F)(F)N2
InChIInChI=1S/C17H12F3NO3/c18-12-4-2-1-3-11(12)15(23)8-7-14(22)10-5-6-13-16(9-10)24-17(19,20)21-13/h1-6,9,21H,7-8H2
InChIKeyNVIIPWWSFQRQCT-UHFFFAOYSA-N
MW335.28 g/mol
LogP4.03
Rot. Bonds5

About 1-(2,2-difluoro-3H-1,3-benzoxazol-6-yl)-4-(2-fluorophenyl)butane-1,4-dione

1-(2,2-difluoro-3H-1,3-benzoxazol-6-yl)-4-(2-fluorophenyl)butane-1,4-dione (PubChem CID 162593739) has the molecular formula C17H12F3NO3 and a molecular weight of 335.28 g/mol. Its IUPAC name is 1-(2,2-difluoro-3H-1,3-benzoxazol-6-yl)-4-(2-fluorophenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2,2-difluoro-3H-1,3-benzoxazol-6-yl)-4-(2-fluorophenyl)butane-1,4-dione
PubChem CID162593739
Molecular FormulaC17H12F3NO3
Molecular Weight335.28 g/mol
Exact Mass335.08
IUPAC Name1-(2,2-difluoro-3H-1,3-benzoxazol-6-yl)-4-(2-fluorophenyl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)OC(F)(F)N2
InChIInChI=1S/C17H12F3NO3/c18-12-4-2-1-3-11(12)15(23)8-7-14(22)10-5-6-13-16(9-10)24-17(19,20)21-13/h1-6,9,21H,7-8H2
InChIKeyNVIIPWWSFQRQCT-UHFFFAOYSA-N
XLogP4.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione
CID 78324457
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione
CID 122413502
1-(2-hydroxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
CID 162572612
[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417661
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 116998299
1-(1,3-benzodioxol-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;ethane
CID 144689380
2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluorophenyl)methanone
CID 766923
4-(2-fluorophenyl)-4-oxobutanenitrile
CID 24723821
8-(2-fluorophenyl)-8-oxooctanoic acid
CID 24726960
1-(2-fluorophenyl)-4-pyridin-2-ylbutane-1,4-dione
CID 90354643
1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione
CID 157260849
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78324456

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-3H-1,3-benzoxazol-6-yl)-4-(2-fluorophenyl)butane-1,4-dione?
The IUPAC name of 1-(2,2-difluoro-3H-1,3-benzoxazol-6-yl)-4-(2-fluorophenyl)butane-1,4-dione (CID 162593739) is 1-(2,2-difluoro-3H-1,3-benzoxazol-6-yl)-4-(2-fluorophenyl)butane-1,4-dione.
What is the SMILES notation for 1-(2,2-difluoro-3H-1,3-benzoxazol-6-yl)-4-(2-fluorophenyl)butane-1,4-dione?
The canonical SMILES for 1-(2,2-difluoro-3H-1,3-benzoxazol-6-yl)-4-(2-fluorophenyl)butane-1,4-dione is O=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)OC(F)(F)N2.
What is the InChIKey of 1-(2,2-difluoro-3H-1,3-benzoxazol-6-yl)-4-(2-fluorophenyl)butane-1,4-dione?
The InChIKey is NVIIPWWSFQRQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO3/c18-12-4-2-1-3-11(12)15(23)8-7-14(22)10-5-6-13-16(9-10)24-17(19,20)21-13/h1-6,9,21H,7-8H2.
What are the key properties of 1-(2,2-difluoro-3H-1,3-benzoxazol-6-yl)-4-(2-fluorophenyl)butane-1,4-dione?
1-(2,2-difluoro-3H-1,3-benzoxazol-6-yl)-4-(2-fluorophenyl)butane-1,4-dione has a molecular weight of 335.28 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-3H-1,3-benzoxazol-6-yl)-4-(2-fluorophenyl)butane-1,4-dione is sourced from PubChem (CID 162593739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).