2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-3-methylaniline

C14H11BrFN3 — CID 79631596

IUPAC2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-3-methylaniline
SMILESCc1cccc(N)c1-c1nc2cc(Br)c(F)cc2[nH]1
InChIInChI=1S/C14H11BrFN3/c1-7-3-2-4-10(17)13(7)14-18-11-5-8(15)9(16)6-12(11)19-14/h2-6H,17H2,1H3,(H,18,19)
InChIKeySBJAKBLDEQLMRY-UHFFFAOYSA-N
MW320.17 g/mol
LogP4.02
Rot. Bonds1

About 2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-3-methylaniline

2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-3-methylaniline (PubChem CID 79631596) has the molecular formula C14H11BrFN3 and a molecular weight of 320.17 g/mol. Its IUPAC name is 2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-3-methylaniline.

Molecular Properties

Compound Name2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-3-methylaniline
PubChem CID79631596
Molecular FormulaC14H11BrFN3
Molecular Weight320.17 g/mol
Exact Mass319.01
IUPAC Name2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-3-methylaniline
SMILESCc1cccc(N)c1-c1nc2cc(Br)c(F)cc2[nH]1
InChIInChI=1S/C14H11BrFN3/c1-7-3-2-4-10(17)13(7)14-18-11-5-8(15)9(16)6-12(11)19-14/h2-6H,17H2,1H3,(H,18,19)
InChIKeySBJAKBLDEQLMRY-UHFFFAOYSA-N
XLogP4.02
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-6-methylaniline
CID 79630922
5-bromo-2-(2-bromo-3-methylphenyl)-6-fluoro-1H-benzimidazole
CID 107983011
5-bromo-6-fluoro-2-(2,4,6-trimethylphenyl)-1H-benzimidazole
CID 79631045
5-bromo-2-(2,6-dichlorophenyl)-6-fluoro-1H-benzimidazole
CID 79631134
5-bromo-6-fluoro-2-(3-fluoro-4-methylphenyl)-1H-benzimidazole
CID 79631520
5-bromo-6-fluoro-2-phenyl-1H-benzimidazole
CID 79631220
5-bromo-2-(3-chloro-4-methylphenyl)-6-fluoro-1H-benzimidazole
CID 79631508
3-chloro-2-(5,6-dichloro-1H-benzimidazol-2-yl)aniline
CID 82001058
2-(2-bromo-6-fluorophenyl)-5,6-dichloro-1H-benzimidazole
CID 114560131
4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-5-amine
CID 79630920
5-bromo-2-(3-bromo-2-pyridinyl)-6-fluoro-1H-benzimidazole
CID 107519609
5-bromo-6-fluoro-2-(furan-2-yl)-1H-benzimidazole
CID 79630468

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-3-methylaniline?
The IUPAC name of 2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-3-methylaniline (CID 79631596) is 2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-3-methylaniline.
What is the SMILES notation for 2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-3-methylaniline?
The canonical SMILES for 2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-3-methylaniline is Cc1cccc(N)c1-c1nc2cc(Br)c(F)cc2[nH]1.
What is the InChIKey of 2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-3-methylaniline?
The InChIKey is SBJAKBLDEQLMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3/c1-7-3-2-4-10(17)13(7)14-18-11-5-8(15)9(16)6-12(11)19-14/h2-6H,17H2,1H3,(H,18,19).
What are the key properties of 2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-3-methylaniline?
2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-3-methylaniline has a molecular weight of 320.17 g/mol, XLogP of 4.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-3-methylaniline is sourced from PubChem (CID 79631596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).