N-[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanamine

C16H10BrF6N3OS — CID 143033028

IUPACN-[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanamine
SMILESFC(F)(F)Oc1cc(Br)ccc1SNCc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C16H10BrF6N3OS/c17-9-2-4-13(12(6-9)27-16(21,22)23)28-24-7-14-25-10-3-1-8(15(18,19)20)5-11(10)26-14/h1-6,24H,7H2,(H,25,26)
InChIKeyBGFGAPKSNMTQPE-UHFFFAOYSA-N
MW486.24 g/mol
LogP6.04
Rot. Bonds5

About N-[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanamine

N-[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanamine (PubChem CID 143033028) has the molecular formula C16H10BrF6N3OS and a molecular weight of 486.24 g/mol. Its IUPAC name is N-[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanamine.

Molecular Properties

Compound NameN-[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanamine
PubChem CID143033028
Molecular FormulaC16H10BrF6N3OS
Molecular Weight486.24 g/mol
Exact Mass484.96
IUPAC NameN-[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanamine
SMILESFC(F)(F)Oc1cc(Br)ccc1SNCc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C16H10BrF6N3OS/c17-9-2-4-13(12(6-9)27-16(21,22)23)28-24-7-14-25-10-3-1-8(15(18,19)20)5-11(10)26-14/h1-6,24H,7H2,(H,25,26)
InChIKeyBGFGAPKSNMTQPE-UHFFFAOYSA-N
XLogP6.04
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.24
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-bromo-1H-benzimidazol-2-yl)methyl]propan-2-amine
CID 60837050
2-(ethoxymethyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81455926
2-[(3-chlorophenyl)methyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 81455928
N-ethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine
CID 81456799
2-(phenylsulfanylmethyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81456026
2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;hydrobromide
CID 2798753
2-(3-fluorophenyl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]ethanamine
CID 134084513
ethyl 2-[4-[(2S)-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate
CID 58746584
2-fluoro-6-(trifluoromethyl)-1H-benzimidazole
CID 131028936
2-(trifluoromethoxy)-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzenesulfonamide
CID 75396723
6-bromo-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole
CID 114909112
2-(2-cyclopentylethyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81456132

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanamine?
The IUPAC name of N-[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanamine (CID 143033028) is N-[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanamine.
What is the SMILES notation for N-[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanamine?
The canonical SMILES for N-[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanamine is FC(F)(F)Oc1cc(Br)ccc1SNCc1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of N-[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanamine?
The InChIKey is BGFGAPKSNMTQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF6N3OS/c17-9-2-4-13(12(6-9)27-16(21,22)23)28-24-7-14-25-10-3-1-8(15(18,19)20)5-11(10)26-14/h1-6,24H,7H2,(H,25,26).
What are the key properties of N-[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanamine?
N-[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanamine has a molecular weight of 486.24 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanamine is sourced from PubChem (CID 143033028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).