4-[1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine

C16H11ClFN5O — CID 588745

IUPAC4-[1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine
SMILESNc1nonc1-c1nc2ccccc2n1Cc1ccc(F)cc1Cl
InChIInChI=1S/C16H11ClFN5O/c17-11-7-10(18)6-5-9(11)8-23-13-4-2-1-3-12(13)20-16(23)14-15(19)22-24-21-14/h1-7H,8H2,(H2,19,22)
InChIKeyAOLLHGYQIPWYEK-UHFFFAOYSA-N
MW343.75 g/mol
LogP3.51
Rot. Bonds3

About 4-[1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine

4-[1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine (PubChem CID 588745) has the molecular formula C16H11ClFN5O and a molecular weight of 343.75 g/mol. Its IUPAC name is 4-[1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine.

Molecular Properties

Compound Name4-[1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine
PubChem CID588745
Molecular FormulaC16H11ClFN5O
Molecular Weight343.75 g/mol
Exact Mass343.06
IUPAC Name4-[1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine
SMILESNc1nonc1-c1nc2ccccc2n1Cc1ccc(F)cc1Cl
InChIInChI=1S/C16H11ClFN5O/c17-11-7-10(18)6-5-9(11)8-23-13-4-2-1-3-12(13)20-16(23)14-15(19)22-24-21-14/h1-7H,8H2,(H2,19,22)
InChIKeyAOLLHGYQIPWYEK-UHFFFAOYSA-N
XLogP3.51
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.75
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine?
The IUPAC name of 4-[1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine (CID 588745) is 4-[1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine.
What is the SMILES notation for 4-[1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine?
The canonical SMILES for 4-[1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine is Nc1nonc1-c1nc2ccccc2n1Cc1ccc(F)cc1Cl.
What is the InChIKey of 4-[1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine?
The InChIKey is AOLLHGYQIPWYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN5O/c17-11-7-10(18)6-5-9(11)8-23-13-4-2-1-3-12(13)20-16(23)14-15(19)22-24-21-14/h1-7H,8H2,(H2,19,22).
What are the key properties of 4-[1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine?
4-[1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine has a molecular weight of 343.75 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine is sourced from PubChem (CID 588745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).