methyl 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]furan-2-carboxylate

C14H11F3O4 — CID 106945947

IUPACmethyl 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C14H11F3O4/c1-20-13(19)11-7-6-10(21-11)12(18)8-2-4-9(5-3-8)14(15,16)17/h2-7,12,18H,1H3
InChIKeyQHDKSQHACDCWDO-UHFFFAOYSA-N
MW300.23 g/mol
LogP3.17
Rot. Bonds3

About methyl 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]furan-2-carboxylate

methyl 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]furan-2-carboxylate (PubChem CID 106945947) has the molecular formula C14H11F3O4 and a molecular weight of 300.23 g/mol. Its IUPAC name is methyl 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]furan-2-carboxylate
PubChem CID106945947
Molecular FormulaC14H11F3O4
Molecular Weight300.23 g/mol
Exact Mass300.06
IUPAC Namemethyl 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C14H11F3O4/c1-20-13(19)11-7-6-10(21-11)12(18)8-2-4-9(5-3-8)14(15,16)17/h2-7,12,18H,1H3
InChIKeyQHDKSQHACDCWDO-UHFFFAOYSA-N
XLogP3.17
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[hydroxy(phenyl)methyl]furan-2-carboxylate
CID 86175043
methyl 5-[(3,4-difluorophenyl)-hydroxymethyl]furan-2-carboxylate
CID 106945966
methyl 5-[(3,4-dichlorophenyl)-hydroxymethyl]furan-2-carboxylate
CID 106945920
methyl 5-[(1R)-1-hydroxypropyl]furan-2-carboxylate
CID 82758761
methyl 5-[1-(propylamino)-2-(2,2,2-trifluoroethoxy)ethyl]furan-2-carboxylate
CID 103207844
methyl 5-[(5-fluoro-1-benzothiophen-2-yl)-hydroxymethyl]furan-2-carboxylate
CID 106946961
methyl 5-[hydroxy-(1-propylpyrazol-4-yl)methyl]furan-2-carboxylate
CID 106946499
methyl 5-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]furan-2-carboxylate
CID 79084342
methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate
CID 90894430
methyl 5-[(4-chloro-3-fluorophenyl)-(methylamino)methyl]furan-2-carboxylate
CID 107998878
[(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium
CID 919267
methyl 5-[1-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]furan-2-carboxylate
CID 79090537

Frequently Asked Questions

What is the IUPAC name of methyl 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]furan-2-carboxylate (CID 106945947) is methyl 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]furan-2-carboxylate is COC(=O)c1ccc(C(O)c2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of methyl 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]furan-2-carboxylate?
The InChIKey is QHDKSQHACDCWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O4/c1-20-13(19)11-7-6-10(21-11)12(18)8-2-4-9(5-3-8)14(15,16)17/h2-7,12,18H,1H3.
What are the key properties of methyl 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]furan-2-carboxylate?
methyl 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]furan-2-carboxylate has a molecular weight of 300.23 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]furan-2-carboxylate is sourced from PubChem (CID 106945947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).