1-O-butyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate

C20H19F3O4 — CID 91719998

IUPAC1-O-butyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H19F3O4/c1-2-3-13-26-18(24)15-11-7-8-12-16(15)19(25)27-17(20(21,22)23)14-9-5-4-6-10-14/h4-12,17H,2-3,13H2,1H3
InChIKeyKPPRJXBUOUORGV-UHFFFAOYSA-N
MW380.36 g/mol
LogP5.10
Rot. Bonds7

About 1-O-butyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate

1-O-butyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate (PubChem CID 91719998) has the molecular formula C20H19F3O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is 1-O-butyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate
PubChem CID91719998
Molecular FormulaC20H19F3O4
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Name1-O-butyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H19F3O4/c1-2-3-13-26-18(24)15-11-7-8-12-16(15)19(25)27-17(20(21,22)23)14-9-5-4-6-10-14/h4-12,17H,2-3,13H2,1H3
InChIKeyKPPRJXBUOUORGV-UHFFFAOYSA-N
XLogP5.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.36
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-butyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate 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 1-O-butyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate (CID 91719998) is 1-O-butyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate is CCCCOC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-O-butyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
The InChIKey is KPPRJXBUOUORGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O4/c1-2-3-13-26-18(24)15-11-7-8-12-16(15)19(25)27-17(20(21,22)23)14-9-5-4-6-10-14/h4-12,17H,2-3,13H2,1H3.
What are the key properties of 1-O-butyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
1-O-butyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate has a molecular weight of 380.36 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 91719998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).