3-(3H-benzimidazol-5-yl)-5-[4-(fluoromethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;fluoroform

C18H11F7N4O2 — CID 162079065

IUPAC3-(3H-benzimidazol-5-yl)-5-[4-(fluoromethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;fluoroform
SMILESFC(F)F.FCOc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1C(F)(F)F
InChIInChI=1S/C17H10F4N4O2.CHF3/c18-7-26-14-4-2-10(5-11(14)17(19,20)21)16-24-15(25-27-16)9-1-3-12-13(6-9)23-8-22-12;2-1(3)4/h1-6,8H,7H2,(H,22,23);1H
InChIKeyZCCAUZOHEVVICY-UHFFFAOYSA-N
MW448.30 g/mol
LogP5.78
Rot. Bonds4

About 3-(3H-benzimidazol-5-yl)-5-[4-(fluoromethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;fluoroform

3-(3H-benzimidazol-5-yl)-5-[4-(fluoromethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;fluoroform (PubChem CID 162079065) has the molecular formula C18H11F7N4O2 and a molecular weight of 448.30 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-5-[4-(fluoromethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;fluoroform.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)-5-[4-(fluoromethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;fluoroform
PubChem CID162079065
Molecular FormulaC18H11F7N4O2
Molecular Weight448.30 g/mol
Exact Mass448.08
IUPAC Name3-(3H-benzimidazol-5-yl)-5-[4-(fluoromethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;fluoroform
SMILESFC(F)F.FCOc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1C(F)(F)F
InChIInChI=1S/C17H10F4N4O2.CHF3/c18-7-26-14-4-2-10(5-11(14)17(19,20)21)16-24-15(25-27-16)9-1-3-12-13(6-9)23-8-22-12;2-1(3)4/h1-6,8H,7H2,(H,22,23);1H
InChIKeyZCCAUZOHEVVICY-UHFFFAOYSA-N
XLogP5.78
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.30
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3H-benzimidazol-5-yl)-5-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 59214344
3-(3H-benzimidazol-5-yl)-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 59214167
5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;hydrochloride
CID 162340598
3-(2-ethoxy-3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole
CID 59214359
6-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-amine
CID 59214236
3-(3H-benzimidazol-5-yl)-5-(4-propylphenyl)-1,2,4-oxadiazole
CID 122180505
5-[3,5-bis[3-[4-hexoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-3-[4-hexoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 59260161
2-methanimidoyl-5-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline
CID 143554751
3-(4-methyl-1H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 162330110
5-(3H-benzimidazol-5-yl)-3-methyl-1,2,4-oxadiazole
CID 94069320
[4-[5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 137385043
5-(3H-benzimidazol-5-yl)-3-(1-tert-butylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 175923429

Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-yl)-5-[4-(fluoromethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;fluoroform?
The IUPAC name of 3-(3H-benzimidazol-5-yl)-5-[4-(fluoromethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;fluoroform (CID 162079065) is 3-(3H-benzimidazol-5-yl)-5-[4-(fluoromethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;fluoroform.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-5-[4-(fluoromethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;fluoroform?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)-5-[4-(fluoromethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;fluoroform is FC(F)F.FCOc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1C(F)(F)F.
What is the InChIKey of 3-(3H-benzimidazol-5-yl)-5-[4-(fluoromethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;fluoroform?
The InChIKey is ZCCAUZOHEVVICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4N4O2.CHF3/c18-7-26-14-4-2-10(5-11(14)17(19,20)21)16-24-15(25-27-16)9-1-3-12-13(6-9)23-8-22-12;2-1(3)4/h1-6,8H,7H2,(H,22,23);1H.
What are the key properties of 3-(3H-benzimidazol-5-yl)-5-[4-(fluoromethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;fluoroform?
3-(3H-benzimidazol-5-yl)-5-[4-(fluoromethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;fluoroform has a molecular weight of 448.30 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-yl)-5-[4-(fluoromethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;fluoroform is sourced from PubChem (CID 162079065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).