7-bromo-1-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole

C18H16BrF3N2 — CID 100949605

IUPAC7-bromo-1-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole
SMILESCCCCn1c(-c2ccc(C(F)(F)F)cc2)nc2cccc(Br)c21
InChIInChI=1S/C18H16BrF3N2/c1-2-3-11-24-16-14(19)5-4-6-15(16)23-17(24)12-7-9-13(10-8-12)18(20,21)22/h4-10H,2-3,11H2,1H3
InChIKeyYTFJHJXLUIUCOW-UHFFFAOYSA-N
MW397.24 g/mol
LogP6.28
Rot. Bonds4

About 7-bromo-1-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole

7-bromo-1-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole (PubChem CID 100949605) has the molecular formula C18H16BrF3N2 and a molecular weight of 397.24 g/mol. Its IUPAC name is 7-bromo-1-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole.

Molecular Properties

Compound Name7-bromo-1-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole
PubChem CID100949605
Molecular FormulaC18H16BrF3N2
Molecular Weight397.24 g/mol
Exact Mass396.04
IUPAC Name7-bromo-1-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole
SMILESCCCCn1c(-c2ccc(C(F)(F)F)cc2)nc2cccc(Br)c21
InChIInChI=1S/C18H16BrF3N2/c1-2-3-11-24-16-14(19)5-4-6-15(16)23-17(24)12-7-9-13(10-8-12)18(20,21)22/h4-10H,2-3,11H2,1H3
InChIKeyYTFJHJXLUIUCOW-UHFFFAOYSA-N
XLogP6.28
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.24
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-butyl-2-[3-(trifluoromethyl)phenyl]benzimidazole
CID 134082335
2-(4-tert-butylphenyl)-1-pentylbenzimidazole
CID 84571437
methyl 3-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate
CID 122212672
2-(4-bromophenyl)-1-pentylbenzimidazole
CID 17001128
2-(4-bromophenyl)-1-decylbenzimidazole
CID 17001133
2-(4-bromophenyl)-1-undecylbenzimidazole
CID 17001134
2-(4-bromo-3-chlorophenyl)-7-chloro-1-propylbenzimidazole
CID 68720916
1-butyl-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzimidazole
CID 134083798
2-phenyl-1-propyl-5-(trifluoromethyl)benzimidazole
CID 46310703
2-(4-fluorophenyl)-1-pentylbenzimidazole
CID 19243184
1-hexyl-2-[4-(trifluoromethoxy)phenyl]benzimidazole
CID 134083950
7-chloro-2-(4-iodophenyl)-1-propylbenzimidazole
CID 68721057

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole?
The IUPAC name of 7-bromo-1-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole (CID 100949605) is 7-bromo-1-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole.
What is the SMILES notation for 7-bromo-1-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole?
The canonical SMILES for 7-bromo-1-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole is CCCCn1c(-c2ccc(C(F)(F)F)cc2)nc2cccc(Br)c21.
What is the InChIKey of 7-bromo-1-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole?
The InChIKey is YTFJHJXLUIUCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF3N2/c1-2-3-11-24-16-14(19)5-4-6-15(16)23-17(24)12-7-9-13(10-8-12)18(20,21)22/h4-10H,2-3,11H2,1H3.
What are the key properties of 7-bromo-1-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole?
7-bromo-1-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole has a molecular weight of 397.24 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole is sourced from PubChem (CID 100949605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).