1,1,1-trifluorooctan-2-yl 4-hydroxy-3-phenylbenzoate

C21H23F3O3 — CID 54244979

IUPAC1,1,1-trifluorooctan-2-yl 4-hydroxy-3-phenylbenzoate
SMILESCCCCCCC(OC(=O)c1ccc(O)c(-c2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C21H23F3O3/c1-2-3-4-8-11-19(21(22,23)24)27-20(26)16-12-13-18(25)17(14-16)15-9-6-5-7-10-15/h5-7,9-10,12-14,19,25H,2-4,8,11H2,1H3
InChIKeyQSPNPGIYUGVJIV-UHFFFAOYSA-N
MW380.41 g/mol
LogP6.12
Rot. Bonds8

About 1,1,1-trifluorooctan-2-yl 4-hydroxy-3-phenylbenzoate

1,1,1-trifluorooctan-2-yl 4-hydroxy-3-phenylbenzoate (PubChem CID 54244979) has the molecular formula C21H23F3O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is 1,1,1-trifluorooctan-2-yl 4-hydroxy-3-phenylbenzoate.

Molecular Properties

Compound Name1,1,1-trifluorooctan-2-yl 4-hydroxy-3-phenylbenzoate
PubChem CID54244979
Molecular FormulaC21H23F3O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name1,1,1-trifluorooctan-2-yl 4-hydroxy-3-phenylbenzoate
SMILESCCCCCCC(OC(=O)c1ccc(O)c(-c2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C21H23F3O3/c1-2-3-4-8-11-19(21(22,23)24)27-20(26)16-12-13-18(25)17(14-16)15-9-6-5-7-10-15/h5-7,9-10,12-14,19,25H,2-4,8,11H2,1H3
InChIKeyQSPNPGIYUGVJIV-UHFFFAOYSA-N
XLogP6.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.41
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorooctan-2-yl 4-hydroxy-3-phenylbenzoate?
The IUPAC name of 1,1,1-trifluorooctan-2-yl 4-hydroxy-3-phenylbenzoate (CID 54244979) is 1,1,1-trifluorooctan-2-yl 4-hydroxy-3-phenylbenzoate.
What is the SMILES notation for 1,1,1-trifluorooctan-2-yl 4-hydroxy-3-phenylbenzoate?
The canonical SMILES for 1,1,1-trifluorooctan-2-yl 4-hydroxy-3-phenylbenzoate is CCCCCCC(OC(=O)c1ccc(O)c(-c2ccccc2)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorooctan-2-yl 4-hydroxy-3-phenylbenzoate?
The InChIKey is QSPNPGIYUGVJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O3/c1-2-3-4-8-11-19(21(22,23)24)27-20(26)16-12-13-18(25)17(14-16)15-9-6-5-7-10-15/h5-7,9-10,12-14,19,25H,2-4,8,11H2,1H3.
What are the key properties of 1,1,1-trifluorooctan-2-yl 4-hydroxy-3-phenylbenzoate?
1,1,1-trifluorooctan-2-yl 4-hydroxy-3-phenylbenzoate has a molecular weight of 380.41 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorooctan-2-yl 4-hydroxy-3-phenylbenzoate is sourced from PubChem (CID 54244979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).