methyl 5-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)furan-2-carboxylate

C12H15F3O4 — CID 106946442

IUPACmethyl 5-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)(O)CCCC(F)(F)F)o1
InChIInChI=1S/C12H15F3O4/c1-11(17,6-3-7-12(13,14)15)9-5-4-8(19-9)10(16)18-2/h4-5,17H,3,6-7H2,1-2H3
InChIKeyICKKVPKQMUKOAL-UHFFFAOYSA-N
MW280.24 g/mol
LogP3.01
Rot. Bonds5

About methyl 5-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)furan-2-carboxylate

methyl 5-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)furan-2-carboxylate (PubChem CID 106946442) has the molecular formula C12H15F3O4 and a molecular weight of 280.24 g/mol. Its IUPAC name is methyl 5-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)furan-2-carboxylate
PubChem CID106946442
Molecular FormulaC12H15F3O4
Molecular Weight280.24 g/mol
Exact Mass280.09
IUPAC Namemethyl 5-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)(O)CCCC(F)(F)F)o1
InChIInChI=1S/C12H15F3O4/c1-11(17,6-3-7-12(13,14)15)9-5-4-8(19-9)10(16)18-2/h4-5,17H,3,6-7H2,1-2H3
InChIKeyICKKVPKQMUKOAL-UHFFFAOYSA-N
XLogP3.01
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[1-(4,4,4-trifluorobutylamino)ethyl]furan-2-carboxylate
CID 103261934
(5-methoxycarbonylfuran-2-yl)methanetriolate
CID 59286378
methyl 5-[1-hydroxy-1-(4-hydroxyphenyl)ethyl]furan-2-carboxylate
CID 106946359
methyl 5-[1-hydroxy-1-(1-methylcyclopropyl)ethyl]furan-2-carboxylate
CID 106946238
methyl 5-(1-hydroxy-1-phenylbutyl)furan-2-carboxylate
CID 106945818
methyl 5-(3-chloro-1-hydroxy-1-phenylpropyl)furan-2-carboxylate
CID 106946444
methyl 5-[(E)-1,1-difluoro-4-phenylbut-3-enyl]furan-2-carboxylate
CID 162405883
methyl 5-[1-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]furan-2-carboxylate
CID 79090537
methyl 5-(3-methoxy-3-methylbutanoyl)furan-2-carboxylate
CID 106946556
methyl 5-[2-[(2-methylpropan-2-yl)oxy]acetyl]furan-2-carboxylate
CID 106946577
methyl 5-(4-chlorobutanoyl)furan-2-carboxylate
CID 20509854
dimethyl furan-2,5-dicarboxylate;furan-2,5-dicarboxylic acid
CID 141444077

Frequently Asked Questions

What is the IUPAC name of methyl 5-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)furan-2-carboxylate?
The IUPAC name of methyl 5-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)furan-2-carboxylate (CID 106946442) is methyl 5-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)furan-2-carboxylate is COC(=O)c1ccc(C(C)(O)CCCC(F)(F)F)o1.
What is the InChIKey of methyl 5-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)furan-2-carboxylate?
The InChIKey is ICKKVPKQMUKOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O4/c1-11(17,6-3-7-12(13,14)15)9-5-4-8(19-9)10(16)18-2/h4-5,17H,3,6-7H2,1-2H3.
What are the key properties of methyl 5-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)furan-2-carboxylate?
methyl 5-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)furan-2-carboxylate has a molecular weight of 280.24 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)furan-2-carboxylate is sourced from PubChem (CID 106946442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).