(4-methylphenyl)methyl 5-methyl-2-(trifluoromethyl)furan-3-carboxylate

C15H13F3O3 — CID 139764396

IUPAC(4-methylphenyl)methyl 5-methyl-2-(trifluoromethyl)furan-3-carboxylate
SMILESCc1ccc(COC(=O)c2cc(C)oc2C(F)(F)F)cc1
InChIInChI=1S/C15H13F3O3/c1-9-3-5-11(6-4-9)8-20-14(19)12-7-10(2)21-13(12)15(16,17)18/h3-7H,8H2,1-2H3
InChIKeyXISKJRHJQMSJJX-UHFFFAOYSA-N
MW298.26 g/mol
LogP4.27
Rot. Bonds3

About (4-methylphenyl)methyl 5-methyl-2-(trifluoromethyl)furan-3-carboxylate

(4-methylphenyl)methyl 5-methyl-2-(trifluoromethyl)furan-3-carboxylate (PubChem CID 139764396) has the molecular formula C15H13F3O3 and a molecular weight of 298.26 g/mol. Its IUPAC name is (4-methylphenyl)methyl 5-methyl-2-(trifluoromethyl)furan-3-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 5-methyl-2-(trifluoromethyl)furan-3-carboxylate
PubChem CID139764396
Molecular FormulaC15H13F3O3
Molecular Weight298.26 g/mol
Exact Mass298.08
IUPAC Name(4-methylphenyl)methyl 5-methyl-2-(trifluoromethyl)furan-3-carboxylate
SMILESCc1ccc(COC(=O)c2cc(C)oc2C(F)(F)F)cc1
InChIInChI=1S/C15H13F3O3/c1-9-3-5-11(6-4-9)8-20-14(19)12-7-10(2)21-13(12)15(16,17)18/h3-7H,8H2,1-2H3
InChIKeyXISKJRHJQMSJJX-UHFFFAOYSA-N
XLogP4.27
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-acetyl-2-(trifluoromethyl)furan-3-carboxylate
CID 133054703
(4-methylphenyl)methyl 2,4,5-trimethoxybenzoate
CID 2438152
ethyl 5-(4-bromophenyl)-2-(trifluoromethyl)furan-3-carboxylate
CID 91654866
(4-fluorophenyl)methyl 2-hydroxy-4-methylbenzoate
CID 7290825
(4-methylphenyl)methyl 2-hydroxy-3-methylbenzoate
CID 7840399
3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile
CID 2775642
(4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523324
(4-tert-butylphenyl)methyl 4-methylbenzoate
CID 926039
dimethyl 5-(trifluoromethyl)furan-2,4-dicarboxylate
CID 133062247
4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
CID 58500782
tert-butyl (4-methylphenyl)methyl carbonate
CID 25140703
(3-methoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate
CID 78789323

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 5-methyl-2-(trifluoromethyl)furan-3-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 5-methyl-2-(trifluoromethyl)furan-3-carboxylate (CID 139764396) is (4-methylphenyl)methyl 5-methyl-2-(trifluoromethyl)furan-3-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl 5-methyl-2-(trifluoromethyl)furan-3-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 5-methyl-2-(trifluoromethyl)furan-3-carboxylate is Cc1ccc(COC(=O)c2cc(C)oc2C(F)(F)F)cc1.
What is the InChIKey of (4-methylphenyl)methyl 5-methyl-2-(trifluoromethyl)furan-3-carboxylate?
The InChIKey is XISKJRHJQMSJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O3/c1-9-3-5-11(6-4-9)8-20-14(19)12-7-10(2)21-13(12)15(16,17)18/h3-7H,8H2,1-2H3.
What are the key properties of (4-methylphenyl)methyl 5-methyl-2-(trifluoromethyl)furan-3-carboxylate?
(4-methylphenyl)methyl 5-methyl-2-(trifluoromethyl)furan-3-carboxylate has a molecular weight of 298.26 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 5-methyl-2-(trifluoromethyl)furan-3-carboxylate is sourced from PubChem (CID 139764396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).