3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoyl fluoride;bromomethane

C17H17BrFN3O — CID 144543544

IUPAC3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoyl fluoride;bromomethane
SMILESCBr.O=C(F)CCc1ccc(Nc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C16H14FN3O.CH3Br/c17-15(21)10-7-11-5-8-12(9-6-11)18-16-19-13-3-1-2-4-14(13)20-16;1-2/h1-6,8-9H,7,10H2,(H2,18,19,20);1H3
InChIKeySUFKGLRKYKHFBC-UHFFFAOYSA-N
MW378.25 g/mol
LogP4.75
Rot. Bonds5

About 3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoyl fluoride;bromomethane

3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoyl fluoride;bromomethane (PubChem CID 144543544) has the molecular formula C17H17BrFN3O and a molecular weight of 378.25 g/mol. Its IUPAC name is 3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoyl fluoride;bromomethane.

Molecular Properties

Compound Name3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoyl fluoride;bromomethane
PubChem CID144543544
Molecular FormulaC17H17BrFN3O
Molecular Weight378.25 g/mol
Exact Mass377.05
IUPAC Name3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoyl fluoride;bromomethane
SMILESCBr.O=C(F)CCc1ccc(Nc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C16H14FN3O.CH3Br/c17-15(21)10-7-11-5-8-12(9-6-11)18-16-19-13-3-1-2-4-14(13)20-16;1-2/h1-6,8-9H,7,10H2,(H2,18,19,20);1H3
InChIKeySUFKGLRKYKHFBC-UHFFFAOYSA-N
XLogP4.75
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoyl fluoride;bromomethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane
CID 159345734
1-[4-(1H-benzimidazol-2-ylamino)phenyl]-3-methylbutan-2-one
CID 59609955
4-(1H-benzimidazol-2-ylamino)benzoic acid
CID 10332480
ethane;N-(4-methylphenyl)-1H-benzimidazol-2-amine
CID 143181783
N-(1H-benzimidazol-2-yl)-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 78799758
2-(4-ethylanilino)-3H-benzimidazole-5-carboxamide
CID 101429158
N-(3,5-difluorophenyl)-1H-benzimidazol-2-amine
CID 15604437
N-(1H-benzimidazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 27649678
3-(1H-benzimidazol-2-ylamino)-N,N-dimethylpropanamide
CID 55025805
N-(1H-benzimidazol-2-yl)-3-(3-methylphenyl)propanamide
CID 60700198
4-(1H-benzimidazol-2-ylamino)benzenecarboximidamide
CID 127044519
N-(3-ethyl-4-methoxyphenyl)-1H-benzimidazol-2-amine
CID 115143741

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoyl fluoride;bromomethane?
The IUPAC name of 3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoyl fluoride;bromomethane (CID 144543544) is 3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoyl fluoride;bromomethane.
What is the SMILES notation for 3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoyl fluoride;bromomethane?
The canonical SMILES for 3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoyl fluoride;bromomethane is CBr.O=C(F)CCc1ccc(Nc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoyl fluoride;bromomethane?
The InChIKey is SUFKGLRKYKHFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O.CH3Br/c17-15(21)10-7-11-5-8-12(9-6-11)18-16-19-13-3-1-2-4-14(13)20-16;1-2/h1-6,8-9H,7,10H2,(H2,18,19,20);1H3.
What are the key properties of 3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoyl fluoride;bromomethane?
3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoyl fluoride;bromomethane has a molecular weight of 378.25 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoyl fluoride;bromomethane is sourced from PubChem (CID 144543544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).