2-(1H-benzimidazol-2-yl)-6-(3,4-difluorophenyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid

C22H12F5N3O3 — CID 122447497

IUPAC2-(1H-benzimidazol-2-yl)-6-(3,4-difluorophenyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid
SMILESFc1ccc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H11F2N3O.C2HF3O2/c21-13-7-5-11(9-14(13)22)12-6-8-17-18(10-12)26-20(25-17)19-23-15-3-1-2-4-16(15)24-19;3-2(4,5)1(6)7/h1-10H,(H,23,24);(H,6,7)
InChIKeyGJMOWQZBVSPVCY-UHFFFAOYSA-N
MW461.35 g/mol
LogP5.95
Rot. Bonds2

About 2-(1H-benzimidazol-2-yl)-6-(3,4-difluorophenyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid

2-(1H-benzimidazol-2-yl)-6-(3,4-difluorophenyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid (PubChem CID 122447497) has the molecular formula C22H12F5N3O3 and a molecular weight of 461.35 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-6-(3,4-difluorophenyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-6-(3,4-difluorophenyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid
PubChem CID122447497
Molecular FormulaC22H12F5N3O3
Molecular Weight461.35 g/mol
Exact Mass461.08
IUPAC Name2-(1H-benzimidazol-2-yl)-6-(3,4-difluorophenyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid
SMILESFc1ccc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H11F2N3O.C2HF3O2/c21-13-7-5-11(9-14(13)22)12-6-8-17-18(10-12)26-20(25-17)19-23-15-3-1-2-4-16(15)24-19;3-2(4,5)1(6)7/h1-10H,(H,23,24);(H,6,7)
InChIKeyGJMOWQZBVSPVCY-UHFFFAOYSA-N
XLogP5.95
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.35
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-benzimidazol-2-yl)-6-(2-ethylindazol-6-yl)-1,3-benzoxazole;bis(2,2,2-trifluoroacetic acid)
CID 122447481
5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-N-ethylpyridine-3-sulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 122447587
2-(1H-benzimidazol-2-yl)-6-(6-fluoro-5-methoxy-3-pyridinyl)-1,3-benzoxazole
CID 122447487
2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 59626001
5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-N,N-dimethylpyridin-3-amine
CID 122447513
2-(1H-benzimidazol-2-yl)-5-chloro-1,3-benzoxazole
CID 135692693
2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-1H-benzimidazole
CID 168554182
N-[[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid
CID 44524509
2-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44526464
N'-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 44524232
N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-chloro-3-pyridinyl]ethanesulfonamide
CID 122447496
[4-[[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524695

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-6-(3,4-difluorophenyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-6-(3,4-difluorophenyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid (CID 122447497) is 2-(1H-benzimidazol-2-yl)-6-(3,4-difluorophenyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-6-(3,4-difluorophenyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-6-(3,4-difluorophenyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid is Fc1ccc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-6-(3,4-difluorophenyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid?
The InChIKey is GJMOWQZBVSPVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F2N3O.C2HF3O2/c21-13-7-5-11(9-14(13)22)12-6-8-17-18(10-12)26-20(25-17)19-23-15-3-1-2-4-16(15)24-19;3-2(4,5)1(6)7/h1-10H,(H,23,24);(H,6,7).
What are the key properties of 2-(1H-benzimidazol-2-yl)-6-(3,4-difluorophenyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid?
2-(1H-benzimidazol-2-yl)-6-(3,4-difluorophenyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid has a molecular weight of 461.35 g/mol, XLogP of 5.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-6-(3,4-difluorophenyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122447497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).