2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid

C17H8ClF7N2O3 — CID 19086705

IUPAC2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(C(F)(F)F)nc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C17H8ClF7N2O3/c18-9-3-7(16(20,21)22)4-10(19)14(9)30-8-1-2-11-12(5-8)27(6-13(28)29)15(26-11)17(23,24)25/h1-5H,6H2,(H,28,29)
InChIKeyHPYALCBGJVUPTP-UHFFFAOYSA-N
MW456.70 g/mol
LogP5.74
Rot. Bonds4

About 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid

2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid (PubChem CID 19086705) has the molecular formula C17H8ClF7N2O3 and a molecular weight of 456.70 g/mol. Its IUPAC name is 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid
PubChem CID19086705
Molecular FormulaC17H8ClF7N2O3
Molecular Weight456.70 g/mol
Exact Mass456.01
IUPAC Name2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(C(F)(F)F)nc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C17H8ClF7N2O3/c18-9-3-7(16(20,21)22)4-10(19)14(9)30-8-1-2-11-12(5-8)27(6-13(28)29)15(26-11)17(23,24)25/h1-5H,6H2,(H,28,29)
InChIKeyHPYALCBGJVUPTP-UHFFFAOYSA-N
XLogP5.74
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.70
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid (CID 19086705) is 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid is O=C(O)Cn1c(C(F)(F)F)nc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21.
What is the InChIKey of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid?
The InChIKey is HPYALCBGJVUPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF7N2O3/c18-9-3-7(16(20,21)22)4-10(19)14(9)30-8-1-2-11-12(5-8)27(6-13(28)29)15(26-11)17(23,24)25/h1-5H,6H2,(H,28,29).
What are the key properties of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid?
2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid has a molecular weight of 456.70 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 19086705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).