2-[[3-bromo-4-(trifluoromethoxy)phenyl]-ethoxymethyl]-6-fluoro-1H-benzimidazole

C17H13BrF4N2O2 — CID 70648773

IUPAC2-[[3-bromo-4-(trifluoromethoxy)phenyl]-ethoxymethyl]-6-fluoro-1H-benzimidazole
SMILESCCOC(c1ccc(OC(F)(F)F)c(Br)c1)c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C17H13BrF4N2O2/c1-2-25-15(16-23-12-5-4-10(19)8-13(12)24-16)9-3-6-14(11(18)7-9)26-17(20,21)22/h3-8,15H,2H2,1H3,(H,23,24)
InChIKeyNTCDEPMQWFCRGX-UHFFFAOYSA-N
MW433.20 g/mol
LogP5.49
Rot. Bonds5

About 2-[[3-bromo-4-(trifluoromethoxy)phenyl]-ethoxymethyl]-6-fluoro-1H-benzimidazole

2-[[3-bromo-4-(trifluoromethoxy)phenyl]-ethoxymethyl]-6-fluoro-1H-benzimidazole (PubChem CID 70648773) has the molecular formula C17H13BrF4N2O2 and a molecular weight of 433.20 g/mol. Its IUPAC name is 2-[[3-bromo-4-(trifluoromethoxy)phenyl]-ethoxymethyl]-6-fluoro-1H-benzimidazole.

Molecular Properties

Compound Name2-[[3-bromo-4-(trifluoromethoxy)phenyl]-ethoxymethyl]-6-fluoro-1H-benzimidazole
PubChem CID70648773
Molecular FormulaC17H13BrF4N2O2
Molecular Weight433.20 g/mol
Exact Mass432.01
IUPAC Name2-[[3-bromo-4-(trifluoromethoxy)phenyl]-ethoxymethyl]-6-fluoro-1H-benzimidazole
SMILESCCOC(c1ccc(OC(F)(F)F)c(Br)c1)c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C17H13BrF4N2O2/c1-2-25-15(16-23-12-5-4-10(19)8-13(12)24-16)9-3-6-14(11(18)7-9)26-17(20,21)22/h3-8,15H,2H2,1H3,(H,23,24)
InChIKeyNTCDEPMQWFCRGX-UHFFFAOYSA-N
XLogP5.49
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.20
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-(trifluoromethoxy)phenyl]-ethoxymethyl]-6-fluoro-1H-benzimidazole?
The IUPAC name of 2-[[3-bromo-4-(trifluoromethoxy)phenyl]-ethoxymethyl]-6-fluoro-1H-benzimidazole (CID 70648773) is 2-[[3-bromo-4-(trifluoromethoxy)phenyl]-ethoxymethyl]-6-fluoro-1H-benzimidazole.
What is the SMILES notation for 2-[[3-bromo-4-(trifluoromethoxy)phenyl]-ethoxymethyl]-6-fluoro-1H-benzimidazole?
The canonical SMILES for 2-[[3-bromo-4-(trifluoromethoxy)phenyl]-ethoxymethyl]-6-fluoro-1H-benzimidazole is CCOC(c1ccc(OC(F)(F)F)c(Br)c1)c1nc2ccc(F)cc2[nH]1.
What is the InChIKey of 2-[[3-bromo-4-(trifluoromethoxy)phenyl]-ethoxymethyl]-6-fluoro-1H-benzimidazole?
The InChIKey is NTCDEPMQWFCRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF4N2O2/c1-2-25-15(16-23-12-5-4-10(19)8-13(12)24-16)9-3-6-14(11(18)7-9)26-17(20,21)22/h3-8,15H,2H2,1H3,(H,23,24).
What are the key properties of 2-[[3-bromo-4-(trifluoromethoxy)phenyl]-ethoxymethyl]-6-fluoro-1H-benzimidazole?
2-[[3-bromo-4-(trifluoromethoxy)phenyl]-ethoxymethyl]-6-fluoro-1H-benzimidazole has a molecular weight of 433.20 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-(trifluoromethoxy)phenyl]-ethoxymethyl]-6-fluoro-1H-benzimidazole is sourced from PubChem (CID 70648773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).