methyl 3-[6-bromo-5-(cyclobutylmethoxy)-1H-benzimidazol-2-yl]propanoate;2,2,2-trifluoroacetic acid

C18H20BrF3N2O5 — CID 118093625

IUPACmethyl 3-[6-bromo-5-(cyclobutylmethoxy)-1H-benzimidazol-2-yl]propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CCc1nc2cc(OCC3CCC3)c(Br)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19BrN2O3.C2HF3O2/c1-21-16(20)6-5-15-18-12-7-11(17)14(8-13(12)19-15)22-9-10-3-2-4-10;3-2(4,5)1(6)7/h7-8,10H,2-6,9H2,1H3,(H,18,19);(H,6,7)
InChIKeyILVRPDAIAKBDCQ-UHFFFAOYSA-N
MW481.27 g/mol
LogP4.24
Rot. Bonds6

About methyl 3-[6-bromo-5-(cyclobutylmethoxy)-1H-benzimidazol-2-yl]propanoate;2,2,2-trifluoroacetic acid

methyl 3-[6-bromo-5-(cyclobutylmethoxy)-1H-benzimidazol-2-yl]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 118093625) has the molecular formula C18H20BrF3N2O5 and a molecular weight of 481.27 g/mol. Its IUPAC name is methyl 3-[6-bromo-5-(cyclobutylmethoxy)-1H-benzimidazol-2-yl]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-[6-bromo-5-(cyclobutylmethoxy)-1H-benzimidazol-2-yl]propanoate;2,2,2-trifluoroacetic acid
PubChem CID118093625
Molecular FormulaC18H20BrF3N2O5
Molecular Weight481.27 g/mol
Exact Mass480.05
IUPAC Namemethyl 3-[6-bromo-5-(cyclobutylmethoxy)-1H-benzimidazol-2-yl]propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CCc1nc2cc(OCC3CCC3)c(Br)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19BrN2O3.C2HF3O2/c1-21-16(20)6-5-15-18-12-7-11(17)14(8-13(12)19-15)22-9-10-3-2-4-10;3-2(4,5)1(6)7/h7-8,10H,2-6,9H2,1H3,(H,18,19);(H,6,7)
InChIKeyILVRPDAIAKBDCQ-UHFFFAOYSA-N
XLogP4.24
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.27
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-bromo-5-(cyclobutylmethoxy)-1H-benzimidazol-2-yl]propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-[6-bromo-5-(cyclobutylmethoxy)-1H-benzimidazol-2-yl]propanoate;2,2,2-trifluoroacetic acid (CID 118093625) is methyl 3-[6-bromo-5-(cyclobutylmethoxy)-1H-benzimidazol-2-yl]propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-[6-bromo-5-(cyclobutylmethoxy)-1H-benzimidazol-2-yl]propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-[6-bromo-5-(cyclobutylmethoxy)-1H-benzimidazol-2-yl]propanoate;2,2,2-trifluoroacetic acid is COC(=O)CCc1nc2cc(OCC3CCC3)c(Br)cc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-[6-bromo-5-(cyclobutylmethoxy)-1H-benzimidazol-2-yl]propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is ILVRPDAIAKBDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O3.C2HF3O2/c1-21-16(20)6-5-15-18-12-7-11(17)14(8-13(12)19-15)22-9-10-3-2-4-10;3-2(4,5)1(6)7/h7-8,10H,2-6,9H2,1H3,(H,18,19);(H,6,7).
What are the key properties of methyl 3-[6-bromo-5-(cyclobutylmethoxy)-1H-benzimidazol-2-yl]propanoate;2,2,2-trifluoroacetic acid?
methyl 3-[6-bromo-5-(cyclobutylmethoxy)-1H-benzimidazol-2-yl]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 481.27 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-bromo-5-(cyclobutylmethoxy)-1H-benzimidazol-2-yl]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118093625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).