1,1,1-trifluorohexan-2-yl 2-fluoro-4-(2-phenylbenzoyl)oxybenzoate

C26H22F4O4 — CID 139914589

IUPAC1,1,1-trifluorohexan-2-yl 2-fluoro-4-(2-phenylbenzoyl)oxybenzoate
SMILESCCCCC(OC(=O)c1ccc(OC(=O)c2ccccc2-c2ccccc2)cc1F)C(F)(F)F
InChIInChI=1S/C26H22F4O4/c1-2-3-13-23(26(28,29)30)34-25(32)21-15-14-18(16-22(21)27)33-24(31)20-12-8-7-11-19(20)17-9-5-4-6-10-17/h4-12,14-16,23H,2-3,13H2,1H3
InChIKeyMVVXFSAPRGBQPI-UHFFFAOYSA-N
MW474.45 g/mol
LogP6.99
Rot. Bonds8

About 1,1,1-trifluorohexan-2-yl 2-fluoro-4-(2-phenylbenzoyl)oxybenzoate

1,1,1-trifluorohexan-2-yl 2-fluoro-4-(2-phenylbenzoyl)oxybenzoate (PubChem CID 139914589) has the molecular formula C26H22F4O4 and a molecular weight of 474.45 g/mol. Its IUPAC name is 1,1,1-trifluorohexan-2-yl 2-fluoro-4-(2-phenylbenzoyl)oxybenzoate.

Molecular Properties

Compound Name1,1,1-trifluorohexan-2-yl 2-fluoro-4-(2-phenylbenzoyl)oxybenzoate
PubChem CID139914589
Molecular FormulaC26H22F4O4
Molecular Weight474.45 g/mol
Exact Mass474.15
IUPAC Name1,1,1-trifluorohexan-2-yl 2-fluoro-4-(2-phenylbenzoyl)oxybenzoate
SMILESCCCCC(OC(=O)c1ccc(OC(=O)c2ccccc2-c2ccccc2)cc1F)C(F)(F)F
InChIInChI=1S/C26H22F4O4/c1-2-3-13-23(26(28,29)30)34-25(32)21-15-14-18(16-22(21)27)33-24(31)20-12-8-7-11-19(20)17-9-5-4-6-10-17/h4-12,14-16,23H,2-3,13H2,1H3
InChIKeyMVVXFSAPRGBQPI-UHFFFAOYSA-N
XLogP6.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.45
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorohexan-2-yl 2-fluoro-4-(2-phenylbenzoyl)oxybenzoate?
The IUPAC name of 1,1,1-trifluorohexan-2-yl 2-fluoro-4-(2-phenylbenzoyl)oxybenzoate (CID 139914589) is 1,1,1-trifluorohexan-2-yl 2-fluoro-4-(2-phenylbenzoyl)oxybenzoate.
What is the SMILES notation for 1,1,1-trifluorohexan-2-yl 2-fluoro-4-(2-phenylbenzoyl)oxybenzoate?
The canonical SMILES for 1,1,1-trifluorohexan-2-yl 2-fluoro-4-(2-phenylbenzoyl)oxybenzoate is CCCCC(OC(=O)c1ccc(OC(=O)c2ccccc2-c2ccccc2)cc1F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorohexan-2-yl 2-fluoro-4-(2-phenylbenzoyl)oxybenzoate?
The InChIKey is MVVXFSAPRGBQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4O4/c1-2-3-13-23(26(28,29)30)34-25(32)21-15-14-18(16-22(21)27)33-24(31)20-12-8-7-11-19(20)17-9-5-4-6-10-17/h4-12,14-16,23H,2-3,13H2,1H3.
What are the key properties of 1,1,1-trifluorohexan-2-yl 2-fluoro-4-(2-phenylbenzoyl)oxybenzoate?
1,1,1-trifluorohexan-2-yl 2-fluoro-4-(2-phenylbenzoyl)oxybenzoate has a molecular weight of 474.45 g/mol, XLogP of 6.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorohexan-2-yl 2-fluoro-4-(2-phenylbenzoyl)oxybenzoate is sourced from PubChem (CID 139914589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).