[(2S)-2-[4-(trifluoromethyl)phenyl]-2H-chromen-4-yl] 2,2-dimethylpropanoate

C21H19F3O3 — CID 166440578

IUPAC[(2S)-2-[4-(trifluoromethyl)phenyl]-2H-chromen-4-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1=C[C@@H](c2ccc(C(F)(F)F)cc2)Oc2ccccc21
InChIInChI=1S/C21H19F3O3/c1-20(2,3)19(25)27-18-12-17(26-16-7-5-4-6-15(16)18)13-8-10-14(11-9-13)21(22,23)24/h4-12,17H,1-3H3/t17-/m0/s1
InChIKeyZBNUFLDJGPUNJW-KRWDZBQOSA-N
MW376.37 g/mol
LogP5.77
Rot. Bonds2

About [(2S)-2-[4-(trifluoromethyl)phenyl]-2H-chromen-4-yl] 2,2-dimethylpropanoate

[(2S)-2-[4-(trifluoromethyl)phenyl]-2H-chromen-4-yl] 2,2-dimethylpropanoate (PubChem CID 166440578) has the molecular formula C21H19F3O3 and a molecular weight of 376.37 g/mol. Its IUPAC name is [(2S)-2-[4-(trifluoromethyl)phenyl]-2H-chromen-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-2-[4-(trifluoromethyl)phenyl]-2H-chromen-4-yl] 2,2-dimethylpropanoate
PubChem CID166440578
Molecular FormulaC21H19F3O3
Molecular Weight376.37 g/mol
Exact Mass376.13
IUPAC Name[(2S)-2-[4-(trifluoromethyl)phenyl]-2H-chromen-4-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1=C[C@@H](c2ccc(C(F)(F)F)cc2)Oc2ccccc21
InChIInChI=1S/C21H19F3O3/c1-20(2,3)19(25)27-18-12-17(26-16-7-5-4-6-15(16)18)13-8-10-14(11-9-13)21(22,23)24/h4-12,17H,1-3H3/t17-/m0/s1
InChIKeyZBNUFLDJGPUNJW-KRWDZBQOSA-N
XLogP5.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.37
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-(trifluoromethyl)phenyl]-2H-chromen-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-2-[4-(trifluoromethyl)phenyl]-2H-chromen-4-yl] 2,2-dimethylpropanoate (CID 166440578) is [(2S)-2-[4-(trifluoromethyl)phenyl]-2H-chromen-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-2-[4-(trifluoromethyl)phenyl]-2H-chromen-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-2-[4-(trifluoromethyl)phenyl]-2H-chromen-4-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1=C[C@@H](c2ccc(C(F)(F)F)cc2)Oc2ccccc21.
What is the InChIKey of [(2S)-2-[4-(trifluoromethyl)phenyl]-2H-chromen-4-yl] 2,2-dimethylpropanoate?
The InChIKey is ZBNUFLDJGPUNJW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19F3O3/c1-20(2,3)19(25)27-18-12-17(26-16-7-5-4-6-15(16)18)13-8-10-14(11-9-13)21(22,23)24/h4-12,17H,1-3H3/t17-/m0/s1.
What are the key properties of [(2S)-2-[4-(trifluoromethyl)phenyl]-2H-chromen-4-yl] 2,2-dimethylpropanoate?
[(2S)-2-[4-(trifluoromethyl)phenyl]-2H-chromen-4-yl] 2,2-dimethylpropanoate has a molecular weight of 376.37 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[4-(trifluoromethyl)phenyl]-2H-chromen-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 166440578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).