[2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C20H14Cl2F6N2O3 — CID 87219548

IUPAC[2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)OC(C)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H14Cl2F6N2O3/c1-17(19(23,24)25,15-29-13-8-11(21)12(22)9-14(13)30-15)33-16(31)18(32-2,20(26,27)28)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,29,30)
InChIKeyLQOMRNOQUFAIAD-UHFFFAOYSA-N
MW515.24 g/mol
LogP6.29
Rot. Bonds5

About [2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 87219548) has the molecular formula C20H14Cl2F6N2O3 and a molecular weight of 515.24 g/mol. Its IUPAC name is [2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID87219548
Molecular FormulaC20H14Cl2F6N2O3
Molecular Weight515.24 g/mol
Exact Mass514.03
IUPAC Name[2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)OC(C)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H14Cl2F6N2O3/c1-17(19(23,24)25,15-29-13-8-11(21)12(22)9-14(13)30-15)33-16(31)18(32-2,20(26,27)28)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,29,30)
InChIKeyLQOMRNOQUFAIAD-UHFFFAOYSA-N
XLogP6.29
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.24
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 87219548) is [2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COC(C(=O)OC(C)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is LQOMRNOQUFAIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F6N2O3/c1-17(19(23,24)25,15-29-13-8-11(21)12(22)9-14(13)30-15)33-16(31)18(32-2,20(26,27)28)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,29,30).
What are the key properties of [2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 515.24 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluoropropan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 87219548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).