N-[3-(5,6-difluoro-1H-benzimidazol-2-yl)propyl]aniline

C16H15F2N3 — CID 60835364

IUPACN-[3-(5,6-difluoro-1H-benzimidazol-2-yl)propyl]aniline
SMILESFc1cc2nc(CCCNc3ccccc3)[nH]c2cc1F
InChIInChI=1S/C16H15F2N3/c17-12-9-14-15(10-13(12)18)21-16(20-14)7-4-8-19-11-5-2-1-3-6-11/h1-3,5-6,9-10,19H,4,7-8H2,(H,20,21)
InChIKeyPNBVARLOTYYJER-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.89
Rot. Bonds5

About N-[3-(5,6-difluoro-1H-benzimidazol-2-yl)propyl]aniline

N-[3-(5,6-difluoro-1H-benzimidazol-2-yl)propyl]aniline (PubChem CID 60835364) has the molecular formula C16H15F2N3 and a molecular weight of 287.31 g/mol. Its IUPAC name is N-[3-(5,6-difluoro-1H-benzimidazol-2-yl)propyl]aniline.

Molecular Properties

Compound NameN-[3-(5,6-difluoro-1H-benzimidazol-2-yl)propyl]aniline
PubChem CID60835364
Molecular FormulaC16H15F2N3
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC NameN-[3-(5,6-difluoro-1H-benzimidazol-2-yl)propyl]aniline
SMILESFc1cc2nc(CCCNc3ccccc3)[nH]c2cc1F
InChIInChI=1S/C16H15F2N3/c17-12-9-14-15(10-13(12)18)21-16(20-14)7-4-8-19-11-5-2-1-3-6-11/h1-3,5-6,9-10,19H,4,7-8H2,(H,20,21)
InChIKeyPNBVARLOTYYJER-UHFFFAOYSA-N
XLogP3.89
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[3-(5,6-difluoro-1H-benzimidazol-2-yl)propyl]aniline 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

5,6-difluoro-2-(2-phenylethyl)-1H-benzimidazole
CID 60978368
N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]aniline
CID 54924340
5,6-difluoro-2-nonyl-1H-benzimidazole
CID 65427108
5,6-difluoro-2-[(2-fluorophenyl)methyl]-1H-benzimidazole
CID 60979569
5-(5,6-difluoro-1H-benzimidazol-2-yl)pentanoic acid
CID 43470849
5,6-difluoro-2-(phenoxymethyl)-1H-benzimidazole
CID 55025178
N-[2-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]hexan-1-amine
CID 82336897
N-[2-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]pentan-1-amine
CID 82336878
2-[(2-chlorophenyl)methyl]-5,6-difluoro-1H-benzimidazole
CID 60978242
5-bromo-2-(4-chlorobutyl)-6-fluoro-1H-benzimidazole
CID 79631505
5-bromo-6-fluoro-2-octyl-1H-benzimidazole
CID 79631418
4-(5,6-difluoro-1H-benzimidazol-2-yl)butan-2-ol
CID 79200737

Frequently Asked Questions

What is the IUPAC name of N-[3-(5,6-difluoro-1H-benzimidazol-2-yl)propyl]aniline?
The IUPAC name of N-[3-(5,6-difluoro-1H-benzimidazol-2-yl)propyl]aniline (CID 60835364) is N-[3-(5,6-difluoro-1H-benzimidazol-2-yl)propyl]aniline.
What is the SMILES notation for N-[3-(5,6-difluoro-1H-benzimidazol-2-yl)propyl]aniline?
The canonical SMILES for N-[3-(5,6-difluoro-1H-benzimidazol-2-yl)propyl]aniline is Fc1cc2nc(CCCNc3ccccc3)[nH]c2cc1F.
What is the InChIKey of N-[3-(5,6-difluoro-1H-benzimidazol-2-yl)propyl]aniline?
The InChIKey is PNBVARLOTYYJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3/c17-12-9-14-15(10-13(12)18)21-16(20-14)7-4-8-19-11-5-2-1-3-6-11/h1-3,5-6,9-10,19H,4,7-8H2,(H,20,21).
What are the key properties of N-[3-(5,6-difluoro-1H-benzimidazol-2-yl)propyl]aniline?
N-[3-(5,6-difluoro-1H-benzimidazol-2-yl)propyl]aniline has a molecular weight of 287.31 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,6-difluoro-1H-benzimidazol-2-yl)propyl]aniline is sourced from PubChem (CID 60835364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).