2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetic acid

C16H17F3O3 — CID 139533871

IUPAC2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetic acid
SMILESO=C(O)CC1CCC2(CC1)COc1cc(C(F)(F)F)ccc12
InChIInChI=1S/C16H17F3O3/c17-16(18,19)11-1-2-12-13(8-11)22-9-15(12)5-3-10(4-6-15)7-14(20)21/h1-2,8,10H,3-7,9H2,(H,20,21)
InChIKeyWEOKUWHQJFPLEQ-UHFFFAOYSA-N
MW314.30 g/mol
LogP4.00
Rot. Bonds2

About 2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetic acid

2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetic acid (PubChem CID 139533871) has the molecular formula C16H17F3O3 and a molecular weight of 314.30 g/mol. Its IUPAC name is 2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetic acid
PubChem CID139533871
Molecular FormulaC16H17F3O3
Molecular Weight314.30 g/mol
Exact Mass314.11
IUPAC Name2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetic acid
SMILESO=C(O)CC1CCC2(CC1)COc1cc(C(F)(F)F)ccc12
InChIInChI=1S/C16H17F3O3/c17-16(18,19)11-1-2-12-13(8-11)22-9-15(12)5-3-10(4-6-15)7-14(20)21/h1-2,8,10H,3-7,9H2,(H,20,21)
InChIKeyWEOKUWHQJFPLEQ-UHFFFAOYSA-N
XLogP4.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetic acid?
The IUPAC name of 2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetic acid (CID 139533871) is 2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetic acid.
What is the SMILES notation for 2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetic acid?
The canonical SMILES for 2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetic acid is O=C(O)CC1CCC2(CC1)COc1cc(C(F)(F)F)ccc12.
What is the InChIKey of 2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetic acid?
The InChIKey is WEOKUWHQJFPLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O3/c17-16(18,19)11-1-2-12-13(8-11)22-9-15(12)5-3-10(4-6-15)7-14(20)21/h1-2,8,10H,3-7,9H2,(H,20,21).
What are the key properties of 2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetic acid?
2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetic acid has a molecular weight of 314.30 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]acetic acid is sourced from PubChem (CID 139533871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).