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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Related Compounds

3,6-Dimethyl-2(3H)-benzofuranone
CID 9793908
(3R)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]pentanoic acid
CID 57705851
2-[(1S)-5-{3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10455681
2-[(1S)-5-{3-[4-(trifluoromethyl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110419
(2S,3R)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid
CID 134465732
(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid
CID 134465785
(2R,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid
CID 134465794
3-(4-Butoxyphenyl)-3-(3-fluorophenyl)propanoic acid
CID 16736954
3-(4-Butoxyphenyl)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 16737175
3-Phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoic acid
CID 16737843
1,1,1-Trifluoro-8-(3-biphenylyloxy)-2-octanone
CID 44343094
(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2,2-dimethylpropanoic acid
CID 155551422

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).