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

C19H12Cl2F6N2O3 — CID 59682299

IUPAC[1-(5,6-dichloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)OC(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H12Cl2F6N2O3/c1-31-17(19(25,26)27,9-5-3-2-4-6-9)16(30)32-14(18(22,23)24)15-28-12-7-10(20)11(21)8-13(12)29-15/h2-8,14H,1H3,(H,28,29)/t14?,17-/m1/s1
InChIKeyDEBJJHRLQGCAHG-FBMWCMRBSA-N
MW501.21 g/mol
LogP6.12
Rot. Bonds5

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

[1-(5,6-dichloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 59682299) has the molecular formula C19H12Cl2F6N2O3 and a molecular weight of 501.21 g/mol. Its IUPAC name is [1-(5,6-dichloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[1-(5,6-dichloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID59682299
Molecular FormulaC19H12Cl2F6N2O3
Molecular Weight501.21 g/mol
Exact Mass500.01
IUPAC Name[1-(5,6-dichloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)OC(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H12Cl2F6N2O3/c1-31-17(19(25,26)27,9-5-3-2-4-6-9)16(30)32-14(18(22,23)24)15-28-12-7-10(20)11(21)8-13(12)29-15/h2-8,14H,1H3,(H,28,29)/t14?,17-/m1/s1
InChIKeyDEBJJHRLQGCAHG-FBMWCMRBSA-N
XLogP6.12
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.21
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(5,6-dichloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [1-(5,6-dichloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 59682299) is [1-(5,6-dichloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [1-(5,6-dichloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [1-(5,6-dichloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)OC(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [1-(5,6-dichloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is DEBJJHRLQGCAHG-FBMWCMRBSA-N. The full InChI is InChI=1S/C19H12Cl2F6N2O3/c1-31-17(19(25,26)27,9-5-3-2-4-6-9)16(30)32-14(18(22,23)24)15-28-12-7-10(20)11(21)8-13(12)29-15/h2-8,14H,1H3,(H,28,29)/t14?,17-/m1/s1.
What are the key properties of [1-(5,6-dichloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[1-(5,6-dichloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 501.21 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5,6-dichloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 59682299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).