3-[5-(hydroxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde

C19H17F3O4 — CID 18445409

IUPAC3-[5-(hydroxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde
SMILESCC1(C)COc2c(-c3cc(C=O)ccc3OC(F)(F)F)cc(CO)cc21
InChIInChI=1S/C19H17F3O4/c1-18(2)10-25-17-14(6-12(9-24)7-15(17)18)13-5-11(8-23)3-4-16(13)26-19(20,21)22/h3-8,24H,9-10H2,1-2H3
InChIKeyVGGWKOFEJICRNQ-UHFFFAOYSA-N
MW366.34 g/mol
LogP4.23
Rot. Bonds4

About 3-[5-(hydroxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde

3-[5-(hydroxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde (PubChem CID 18445409) has the molecular formula C19H17F3O4 and a molecular weight of 366.34 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde
PubChem CID18445409
Molecular FormulaC19H17F3O4
Molecular Weight366.34 g/mol
Exact Mass366.11
IUPAC Name3-[5-(hydroxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde
SMILESCC1(C)COc2c(-c3cc(C=O)ccc3OC(F)(F)F)cc(CO)cc21
InChIInChI=1S/C19H17F3O4/c1-18(2)10-25-17-14(6-12(9-24)7-15(17)18)13-5-11(8-23)3-4-16(13)26-19(20,21)22/h3-8,24H,9-10H2,1-2H3
InChIKeyVGGWKOFEJICRNQ-UHFFFAOYSA-N
XLogP4.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[5-(hydroxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 3-[5-(hydroxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde (CID 18445409) is 3-[5-(hydroxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 3-[5-(hydroxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 3-[5-(hydroxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde is CC1(C)COc2c(-c3cc(C=O)ccc3OC(F)(F)F)cc(CO)cc21.
What is the InChIKey of 3-[5-(hydroxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde?
The InChIKey is VGGWKOFEJICRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O4/c1-18(2)10-25-17-14(6-12(9-24)7-15(17)18)13-5-11(8-23)3-4-16(13)26-19(20,21)22/h3-8,24H,9-10H2,1-2H3.
What are the key properties of 3-[5-(hydroxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde?
3-[5-(hydroxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde has a molecular weight of 366.34 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 18445409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).