4-(1,4-dimethylbenzimidazol-5-yl)-2-fluorobenzaldehyde

C16H13FN2O — CID 59474635

IUPAC4-(1,4-dimethylbenzimidazol-5-yl)-2-fluorobenzaldehyde
SMILESCc1c(-c2ccc(C=O)c(F)c2)ccc2c1ncn2C
InChIInChI=1S/C16H13FN2O/c1-10-13(5-6-15-16(10)18-9-19(15)2)11-3-4-12(8-20)14(17)7-11/h3-9H,1-2H3
InChIKeyDZVDSNJJIHUJPJ-UHFFFAOYSA-N
MW268.29 g/mol
LogP3.50
Rot. Bonds2

About 4-(1,4-dimethylbenzimidazol-5-yl)-2-fluorobenzaldehyde

4-(1,4-dimethylbenzimidazol-5-yl)-2-fluorobenzaldehyde (PubChem CID 59474635) has the molecular formula C16H13FN2O and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-(1,4-dimethylbenzimidazol-5-yl)-2-fluorobenzaldehyde.

Molecular Properties

Compound Name4-(1,4-dimethylbenzimidazol-5-yl)-2-fluorobenzaldehyde
PubChem CID59474635
Molecular FormulaC16H13FN2O
Molecular Weight268.29 g/mol
Exact Mass268.10
IUPAC Name4-(1,4-dimethylbenzimidazol-5-yl)-2-fluorobenzaldehyde
SMILESCc1c(-c2ccc(C=O)c(F)c2)ccc2c1ncn2C
InChIInChI=1S/C16H13FN2O/c1-10-13(5-6-15-16(10)18-9-19(15)2)11-3-4-12(8-20)14(17)7-11/h3-9H,1-2H3
InChIKeyDZVDSNJJIHUJPJ-UHFFFAOYSA-N
XLogP3.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dimethylbenzimidazol-5-yl)-2-fluorobenzaldehyde?
The IUPAC name of 4-(1,4-dimethylbenzimidazol-5-yl)-2-fluorobenzaldehyde (CID 59474635) is 4-(1,4-dimethylbenzimidazol-5-yl)-2-fluorobenzaldehyde.
What is the SMILES notation for 4-(1,4-dimethylbenzimidazol-5-yl)-2-fluorobenzaldehyde?
The canonical SMILES for 4-(1,4-dimethylbenzimidazol-5-yl)-2-fluorobenzaldehyde is Cc1c(-c2ccc(C=O)c(F)c2)ccc2c1ncn2C.
What is the InChIKey of 4-(1,4-dimethylbenzimidazol-5-yl)-2-fluorobenzaldehyde?
The InChIKey is DZVDSNJJIHUJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O/c1-10-13(5-6-15-16(10)18-9-19(15)2)11-3-4-12(8-20)14(17)7-11/h3-9H,1-2H3.
What are the key properties of 4-(1,4-dimethylbenzimidazol-5-yl)-2-fluorobenzaldehyde?
4-(1,4-dimethylbenzimidazol-5-yl)-2-fluorobenzaldehyde has a molecular weight of 268.29 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dimethylbenzimidazol-5-yl)-2-fluorobenzaldehyde is sourced from PubChem (CID 59474635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).