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

C18H21F3O3 — CID 139533883

IUPAC2-methyl-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCC2(CC1)COc1cc(C(F)(F)F)ccc12
InChIInChI=1S/C18H21F3O3/c1-16(2,15(22)23)11-5-7-17(8-6-11)10-24-14-9-12(18(19,20)21)3-4-13(14)17/h3-4,9,11H,5-8,10H2,1-2H3,(H,22,23)
InChIKeyPBCXDHNRRJEEME-UHFFFAOYSA-N
MW342.36 g/mol
LogP4.64
Rot. Bonds2

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

2-methyl-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoic acid (PubChem CID 139533883) has the molecular formula C18H21F3O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-methyl-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoic acid
PubChem CID139533883
Molecular FormulaC18H21F3O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC Name2-methyl-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCC2(CC1)COc1cc(C(F)(F)F)ccc12
InChIInChI=1S/C18H21F3O3/c1-16(2,15(22)23)11-5-7-17(8-6-11)10-24-14-9-12(18(19,20)21)3-4-13(14)17/h3-4,9,11H,5-8,10H2,1-2H3,(H,22,23)
InChIKeyPBCXDHNRRJEEME-UHFFFAOYSA-N
XLogP4.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoic acid (CID 139533883) is 2-methyl-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoic acid is CC(C)(C(=O)O)C1CCC2(CC1)COc1cc(C(F)(F)F)ccc12.
What is the InChIKey of 2-methyl-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoic acid?
The InChIKey is PBCXDHNRRJEEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3O3/c1-16(2,15(22)23)11-5-7-17(8-6-11)10-24-14-9-12(18(19,20)21)3-4-13(14)17/h3-4,9,11H,5-8,10H2,1-2H3,(H,22,23).
What are the key properties of 2-methyl-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoic acid?
2-methyl-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoic acid has a molecular weight of 342.36 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl]propanoic acid is sourced from PubChem (CID 139533883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).