3-(3-fluorophenyl)-5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-2,1-benzoxazole

C22H13F2N2O+ — CID 123281341

IUPAC3-(3-fluorophenyl)-5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-2,1-benzoxazole
SMILESFc1ccc([N+]2=C(c3ccc4noc(-c5cccc(F)c5)c4c3)C=C2)cc1
InChIInChI=1S/C22H13F2N2O/c23-16-5-7-18(8-6-16)26-11-10-21(26)14-4-9-20-19(13-14)22(27-25-20)15-2-1-3-17(24)12-15/h1-13H/q+1
InChIKeyRWTUZYXKKXLAEO-UHFFFAOYSA-N
MW359.36 g/mol
LogP5.43
Rot. Bonds3

About 3-(3-fluorophenyl)-5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-2,1-benzoxazole

3-(3-fluorophenyl)-5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-2,1-benzoxazole (PubChem CID 123281341) has the molecular formula C22H13F2N2O+ and a molecular weight of 359.36 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-2,1-benzoxazole.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-2,1-benzoxazole
PubChem CID123281341
Molecular FormulaC22H13F2N2O+
Molecular Weight359.36 g/mol
Exact Mass359.10
IUPAC Name3-(3-fluorophenyl)-5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-2,1-benzoxazole
SMILESFc1ccc([N+]2=C(c3ccc4noc(-c5cccc(F)c5)c4c3)C=C2)cc1
InChIInChI=1S/C22H13F2N2O/c23-16-5-7-18(8-6-16)26-11-10-21(26)14-4-9-20-19(13-14)22(27-25-20)15-2-1-3-17(24)12-15/h1-13H/q+1
InChIKeyRWTUZYXKKXLAEO-UHFFFAOYSA-N
XLogP5.43
TPSA29.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.36
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-3-(4-methoxyphenyl)-2,1-benzoxazole
CID 123624046
3-(4-chlorophenyl)-5-[1-(4-methylphenyl)azet-1-ium-2-yl]-2,1-benzoxazole
CID 123183108
5-[1-(2-chlorophenyl)azet-1-ium-2-yl]-3-(4-methylphenyl)-2,1-benzoxazole
CID 123968078
N-(3-fluorophenyl)-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide
CID 46350561
3,5-diphenyl-2,1-benzoxazole
CID 15446367
3-(3-fluorophenyl)-5-[2-(4-methylphenyl)pyrazol-3-yl]-2,1-benzoxazole
CID 73053004
3-(dimethylamino)-1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one
CID 1491612
[3-(3-fluorophenyl)-5-(4-fluorophenyl)-1,2-oxazol-4-yl]methanol
CID 131868204
N-(3-acetylphenyl)-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide
CID 46350554
1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]-3-(4-methylanilino)prop-2-en-1-one
CID 1491617
(5S)-2-(3-fluorophenyl)-5-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-1,2,4-triazolidin-3-one
CID 1487248
N-(4-fluorophenyl)-4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-amine
CID 10134485

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-2,1-benzoxazole?
The IUPAC name of 3-(3-fluorophenyl)-5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-2,1-benzoxazole (CID 123281341) is 3-(3-fluorophenyl)-5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-2,1-benzoxazole.
What is the SMILES notation for 3-(3-fluorophenyl)-5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-2,1-benzoxazole?
The canonical SMILES for 3-(3-fluorophenyl)-5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-2,1-benzoxazole is Fc1ccc([N+]2=C(c3ccc4noc(-c5cccc(F)c5)c4c3)C=C2)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-2,1-benzoxazole?
The InChIKey is RWTUZYXKKXLAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F2N2O/c23-16-5-7-18(8-6-16)26-11-10-21(26)14-4-9-20-19(13-14)22(27-25-20)15-2-1-3-17(24)12-15/h1-13H/q+1.
What are the key properties of 3-(3-fluorophenyl)-5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-2,1-benzoxazole?
3-(3-fluorophenyl)-5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-2,1-benzoxazole has a molecular weight of 359.36 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-2,1-benzoxazole is sourced from PubChem (CID 123281341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).