2-(3-fluorophenyl)-6-isocyanato-1,3-benzoxazole

C14H7FN2O2 — CID 169354530

IUPAC2-(3-fluorophenyl)-6-isocyanato-1,3-benzoxazole
SMILESO=C=Nc1ccc2nc(-c3cccc(F)c3)oc2c1
InChIInChI=1S/C14H7FN2O2/c15-10-3-1-2-9(6-10)14-17-12-5-4-11(16-8-18)7-13(12)19-14/h1-7H
InChIKeyITCCXWYVAKARMZ-UHFFFAOYSA-N
MW254.22 g/mol
LogP3.60
Rot. Bonds2

About 2-(3-fluorophenyl)-6-isocyanato-1,3-benzoxazole

2-(3-fluorophenyl)-6-isocyanato-1,3-benzoxazole (PubChem CID 169354530) has the molecular formula C14H7FN2O2 and a molecular weight of 254.22 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-6-isocyanato-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-fluorophenyl)-6-isocyanato-1,3-benzoxazole
PubChem CID169354530
Molecular FormulaC14H7FN2O2
Molecular Weight254.22 g/mol
Exact Mass254.05
IUPAC Name2-(3-fluorophenyl)-6-isocyanato-1,3-benzoxazole
SMILESO=C=Nc1ccc2nc(-c3cccc(F)c3)oc2c1
InChIInChI=1S/C14H7FN2O2/c15-10-3-1-2-9(6-10)14-17-12-5-4-11(16-8-18)7-13(12)19-14/h1-7H
InChIKeyITCCXWYVAKARMZ-UHFFFAOYSA-N
XLogP3.60
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluorophenyl)-6-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]oxy]-1,3-benzoxazole
CID 141185714
4-[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]phenol
CID 155757362
2-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-nitrophenolate
CID 7035727
2-[6-[4-(3-fluorophenyl)phenyl]naphthalen-2-yl]-1,3-benzoxazole
CID 171056538
2-(3-fluorophenyl)-5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]sulfanyl]-1,3-benzoxazole
CID 141112890
2-[3-(chloromethyl)phenyl]-6-fluoro-1,3-benzoxazole
CID 63675997
2-(3-fluorophenyl)-1,3-benzoxazole-5-sulfinic acid
CID 174517894
1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 82299125
4-(6-fluoro-1,3-benzoxazol-2-yl)benzaldehyde
CID 142573895
2-(3-fluorophenyl)-N-methyl-1,3-benzoxazol-5-amine
CID 91676646
2-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
CID 4183148
6-methyl-2-(3-methylphenyl)-1,3-benzoxazole
CID 17360080

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-6-isocyanato-1,3-benzoxazole?
The IUPAC name of 2-(3-fluorophenyl)-6-isocyanato-1,3-benzoxazole (CID 169354530) is 2-(3-fluorophenyl)-6-isocyanato-1,3-benzoxazole.
What is the SMILES notation for 2-(3-fluorophenyl)-6-isocyanato-1,3-benzoxazole?
The canonical SMILES for 2-(3-fluorophenyl)-6-isocyanato-1,3-benzoxazole is O=C=Nc1ccc2nc(-c3cccc(F)c3)oc2c1.
What is the InChIKey of 2-(3-fluorophenyl)-6-isocyanato-1,3-benzoxazole?
The InChIKey is ITCCXWYVAKARMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7FN2O2/c15-10-3-1-2-9(6-10)14-17-12-5-4-11(16-8-18)7-13(12)19-14/h1-7H.
What are the key properties of 2-(3-fluorophenyl)-6-isocyanato-1,3-benzoxazole?
2-(3-fluorophenyl)-6-isocyanato-1,3-benzoxazole has a molecular weight of 254.22 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-6-isocyanato-1,3-benzoxazole is sourced from PubChem (CID 169354530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).