dimethyl 5-(trifluoromethyl)furan-2,4-dicarboxylate

C9H7F3O5 — CID 133062247

IUPACdimethyl 5-(trifluoromethyl)furan-2,4-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)c(C(F)(F)F)o1
InChIInChI=1S/C9H7F3O5/c1-15-7(13)4-3-5(8(14)16-2)17-6(4)9(10,11)12/h3H,1-2H3
InChIKeyQPWVTXLDRBJIET-UHFFFAOYSA-N
MW252.14 g/mol
LogP1.87
Rot. Bonds2

About dimethyl 5-(trifluoromethyl)furan-2,4-dicarboxylate

dimethyl 5-(trifluoromethyl)furan-2,4-dicarboxylate (PubChem CID 133062247) has the molecular formula C9H7F3O5 and a molecular weight of 252.14 g/mol. Its IUPAC name is dimethyl 5-(trifluoromethyl)furan-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(trifluoromethyl)furan-2,4-dicarboxylate
PubChem CID133062247
Molecular FormulaC9H7F3O5
Molecular Weight252.14 g/mol
Exact Mass252.02
IUPAC Namedimethyl 5-(trifluoromethyl)furan-2,4-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)c(C(F)(F)F)o1
InChIInChI=1S/C9H7F3O5/c1-15-7(13)4-3-5(8(14)16-2)17-6(4)9(10,11)12/h3H,1-2H3
InChIKeyQPWVTXLDRBJIET-UHFFFAOYSA-N
XLogP1.87
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-acetyl-5-bromofuran-2-carboxylate
CID 84737463
methyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3-carboxylate
CID 14130494
4-methoxycarbonyl-5-methylfuran-2-carboxylic acid
CID 55212082
ethyl 4-(aminomethyl)-5-(trifluoromethyl)furan-2-carboxylate
CID 133061146
(4-methylphenyl)methyl 5-methyl-2-(trifluoromethyl)furan-3-carboxylate
CID 139764396
methyl 4,5-dimethoxy-2-(trifluoromethyl)benzoate
CID 171032673
methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate
CID 18925692
methyl 5-methoxy-4-methyl-6-oxopyran-2-carboxylate
CID 171819217
dimethyl 4,5-bis(trifluoromethylsulfonyl)benzene-1,2-dicarboxylate
CID 2306785
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 4-acetyl-5-phenylfuran-2-carboxylate
CID 46177429
methyl 2-chloro-5-propanoylfuran-3-carboxylate
CID 163465089

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(trifluoromethyl)furan-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-(trifluoromethyl)furan-2,4-dicarboxylate (CID 133062247) is dimethyl 5-(trifluoromethyl)furan-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-(trifluoromethyl)furan-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-(trifluoromethyl)furan-2,4-dicarboxylate is COC(=O)c1cc(C(=O)OC)c(C(F)(F)F)o1.
What is the InChIKey of dimethyl 5-(trifluoromethyl)furan-2,4-dicarboxylate?
The InChIKey is QPWVTXLDRBJIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O5/c1-15-7(13)4-3-5(8(14)16-2)17-6(4)9(10,11)12/h3H,1-2H3.
What are the key properties of dimethyl 5-(trifluoromethyl)furan-2,4-dicarboxylate?
dimethyl 5-(trifluoromethyl)furan-2,4-dicarboxylate has a molecular weight of 252.14 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(trifluoromethyl)furan-2,4-dicarboxylate is sourced from PubChem (CID 133062247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).