methyl 6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydro-2-benzofuran-5-carboxylate

C17H15F3O3 — CID 134981754

IUPACmethyl 6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydro-2-benzofuran-5-carboxylate
SMILESCOC(=O)C1=C(c2ccc(C(F)(F)F)cc2)C=C2COCC2C1
InChIInChI=1S/C17H15F3O3/c1-22-16(21)15-7-12-9-23-8-11(12)6-14(15)10-2-4-13(5-3-10)17(18,19)20/h2-6,12H,7-9H2,1H3
InChIKeyXHZVBYRSKCWWQJ-UHFFFAOYSA-N
MW324.30 g/mol
LogP3.61
Rot. Bonds2

About methyl 6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydro-2-benzofuran-5-carboxylate

methyl 6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydro-2-benzofuran-5-carboxylate (PubChem CID 134981754) has the molecular formula C17H15F3O3 and a molecular weight of 324.30 g/mol. Its IUPAC name is methyl 6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydro-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydro-2-benzofuran-5-carboxylate
PubChem CID134981754
Molecular FormulaC17H15F3O3
Molecular Weight324.30 g/mol
Exact Mass324.10
IUPAC Namemethyl 6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydro-2-benzofuran-5-carboxylate
SMILESCOC(=O)C1=C(c2ccc(C(F)(F)F)cc2)C=C2COCC2C1
InChIInChI=1S/C17H15F3O3/c1-22-16(21)15-7-12-9-23-8-11(12)6-14(15)10-2-4-13(5-3-10)17(18,19)20/h2-6,12H,7-9H2,1H3
InChIKeyXHZVBYRSKCWWQJ-UHFFFAOYSA-N
XLogP3.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-fluorophenyl)-3-(4-methylphenyl)-2H-furan-5-one
CID 20826014
4-(2-fluorophenyl)-3-(4-methylphenyl)-2H-furan-5-one
CID 118721967
3-(4-methylphenyl)-4-[3-(trifluoromethyl)phenyl]-2H-furan-5-one
CID 145989954
3-(4-ethylphenyl)-4-(3-fluorophenyl)-2H-furan-5-one
CID 118721981
2-methyl-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one
CID 506535
Methyl 2-(4-(trifluoromethyl)phenyl)cyclohex-1-enecarboxylate
CID 44429210
3-(2-fluorophenyl)-4-(4-methylphenyl)-2H-furan-5-one
CID 118721953
3-(3-fluorophenyl)-4-(4-methylphenyl)-2H-furan-5-one
CID 118721954
3-(4-fluorophenyl)-4-(4-methylphenyl)-2H-furan-5-one
CID 118721955
4-(3-fluorophenyl)-3-(4-methylphenyl)-2H-furan-5-one
CID 118721968
4-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-2H-furan-5-one
CID 118721977
diethyl 4-[4-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarboxylate
CID 44632316

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydro-2-benzofuran-5-carboxylate?
The IUPAC name of methyl 6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydro-2-benzofuran-5-carboxylate (CID 134981754) is methyl 6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydro-2-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydro-2-benzofuran-5-carboxylate?
The canonical SMILES for methyl 6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydro-2-benzofuran-5-carboxylate is COC(=O)C1=C(c2ccc(C(F)(F)F)cc2)C=C2COCC2C1.
What is the InChIKey of methyl 6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydro-2-benzofuran-5-carboxylate?
The InChIKey is XHZVBYRSKCWWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O3/c1-22-16(21)15-7-12-9-23-8-11(12)6-14(15)10-2-4-13(5-3-10)17(18,19)20/h2-6,12H,7-9H2,1H3.
What are the key properties of methyl 6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydro-2-benzofuran-5-carboxylate?
methyl 6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydro-2-benzofuran-5-carboxylate has a molecular weight of 324.30 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydro-2-benzofuran-5-carboxylate is sourced from PubChem (CID 134981754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).