ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]propanoate

C19H15ClF4N2O3 — CID 19086736

IUPACethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]propanoate
SMILESCCOC(=O)C(C)c1nc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc2[nH]1
InChIInChI=1S/C19H15ClF4N2O3/c1-3-28-18(27)9(2)17-25-14-5-4-11(8-15(14)26-17)29-16-12(20)6-10(7-13(16)21)19(22,23)24/h4-9H,3H2,1-2H3,(H,25,26)
InChIKeyFMGPYFXQXPNRDQ-UHFFFAOYSA-N
MW430.79 g/mol
LogP5.83
Rot. Bonds5

About ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]propanoate

ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]propanoate (PubChem CID 19086736) has the molecular formula C19H15ClF4N2O3 and a molecular weight of 430.79 g/mol. Its IUPAC name is ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]propanoate
PubChem CID19086736
Molecular FormulaC19H15ClF4N2O3
Molecular Weight430.79 g/mol
Exact Mass430.07
IUPAC Nameethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]propanoate
SMILESCCOC(=O)C(C)c1nc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc2[nH]1
InChIInChI=1S/C19H15ClF4N2O3/c1-3-28-18(27)9(2)17-25-14-5-4-11(8-15(14)26-17)29-16-12(20)6-10(7-13(16)21)19(22,23)24/h4-9H,3H2,1-2H3,(H,25,26)
InChIKeyFMGPYFXQXPNRDQ-UHFFFAOYSA-N
XLogP5.83
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.79
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]propanoate?
The IUPAC name of ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]propanoate (CID 19086736) is ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]propanoate.
What is the SMILES notation for ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]propanoate?
The canonical SMILES for ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]propanoate is CCOC(=O)C(C)c1nc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc2[nH]1.
What is the InChIKey of ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]propanoate?
The InChIKey is FMGPYFXQXPNRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4N2O3/c1-3-28-18(27)9(2)17-25-14-5-4-11(8-15(14)26-17)29-16-12(20)6-10(7-13(16)21)19(22,23)24/h4-9H,3H2,1-2H3,(H,25,26).
What are the key properties of ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]propanoate?
ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]propanoate has a molecular weight of 430.79 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]propanoate is sourced from PubChem (CID 19086736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).