2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;hydrobromide

C15H11Br2F3N2S — CID 2798753

IUPAC2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;hydrobromide
SMILESBr.FC(F)(F)c1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1
InChIInChI=1S/C15H10BrF3N2S.BrH/c16-11-4-1-9(2-5-11)8-22-14-20-12-6-3-10(15(17,18)19)7-13(12)21-14;/h1-7H,8H2,(H,20,21);1H
InChIKeyNXJYONMWBHBLEU-UHFFFAOYSA-N
MW468.14 g/mol
LogP6.21
Rot. Bonds3

About 2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;hydrobromide

2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;hydrobromide (PubChem CID 2798753) has the molecular formula C15H11Br2F3N2S and a molecular weight of 468.14 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;hydrobromide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;hydrobromide
PubChem CID2798753
Molecular FormulaC15H11Br2F3N2S
Molecular Weight468.14 g/mol
Exact Mass465.90
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;hydrobromide
SMILESBr.FC(F)(F)c1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1
InChIInChI=1S/C15H10BrF3N2S.BrH/c16-11-4-1-9(2-5-11)8-22-14-20-12-6-3-10(15(17,18)19)7-13(12)21-14;/h1-7H,8H2,(H,20,21);1H
InChIKeyNXJYONMWBHBLEU-UHFFFAOYSA-N
XLogP6.21
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.14
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-benzimidazole
CID 11822979
5-hydroxy-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]pyran-4-one
CID 75426662
2-methyl-1-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]propan-2-amine
CID 84617046
2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]ethanethioamide
CID 84614990
4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]butan-1-amine
CID 84614974
4-[2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]morpholine
CID 54161012
3-[(6-bromo-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 17246572
2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 61357884
2-fluoro-6-(trifluoromethyl)-1H-benzimidazole
CID 131028936
2-(3,7-dimethylocta-2,6-dienylsulfanyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 67916028
2-(phenylsulfanylmethyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81456026
2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;dihydrochloride
CID 23363009

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;hydrobromide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;hydrobromide (CID 2798753) is 2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;hydrobromide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;hydrobromide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;hydrobromide is Br.FC(F)(F)c1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;hydrobromide?
The InChIKey is NXJYONMWBHBLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N2S.BrH/c16-11-4-1-9(2-5-11)8-22-14-20-12-6-3-10(15(17,18)19)7-13(12)21-14;/h1-7H,8H2,(H,20,21);1H.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;hydrobromide?
2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;hydrobromide has a molecular weight of 468.14 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;hydrobromide is sourced from PubChem (CID 2798753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).