ethyl 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoate

C19H17F3N2O2 — CID 67353239

IUPACethyl 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoate
SMILESCCOC(=O)CC(c1ccccc1)n1cnc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H17F3N2O2/c1-2-26-18(25)11-16(13-6-4-3-5-7-13)24-12-23-15-9-8-14(10-17(15)24)19(20,21)22/h3-10,12,16H,2,11H2,1H3
InChIKeyKMSBDSHNZGQCRM-UHFFFAOYSA-N
MW362.35 g/mol
LogP4.60
Rot. Bonds5

About ethyl 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoate

ethyl 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoate (PubChem CID 67353239) has the molecular formula C19H17F3N2O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is ethyl 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoate
PubChem CID67353239
Molecular FormulaC19H17F3N2O2
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC Nameethyl 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoate
SMILESCCOC(=O)CC(c1ccccc1)n1cnc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H17F3N2O2/c1-2-26-18(25)11-16(13-6-4-3-5-7-13)24-12-23-15-9-8-14(10-17(15)24)19(20,21)22/h3-10,12,16H,2,11H2,1H3
InChIKeyKMSBDSHNZGQCRM-UHFFFAOYSA-N
XLogP4.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoate?
The IUPAC name of ethyl 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoate (CID 67353239) is ethyl 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoate is CCOC(=O)CC(c1ccccc1)n1cnc2ccc(C(F)(F)F)cc21.
What is the InChIKey of ethyl 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoate?
The InChIKey is KMSBDSHNZGQCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2/c1-2-26-18(25)11-16(13-6-4-3-5-7-13)24-12-23-15-9-8-14(10-17(15)24)19(20,21)22/h3-10,12,16H,2,11H2,1H3.
What are the key properties of ethyl 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoate?
ethyl 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoate has a molecular weight of 362.35 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoate is sourced from PubChem (CID 67353239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).