(1-cyano-2,2,2-trifluoro-1-phenylethyl) ethyl carbonate

C12H10F3NO3 — CID 121000603

IUPAC(1-cyano-2,2,2-trifluoro-1-phenylethyl) ethyl carbonate
SMILESCCOC(=O)OC(C#N)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-2-18-10(17)19-11(8-16,12(13,14)15)9-6-4-3-5-7-9/h3-7H,2H2,1H3
InChIKeyHUIAKJAWTMYGCV-UHFFFAOYSA-N
MW273.21 g/mol
LogP3.14
Rot. Bonds3

About (1-cyano-2,2,2-trifluoro-1-phenylethyl) ethyl carbonate

(1-cyano-2,2,2-trifluoro-1-phenylethyl) ethyl carbonate (PubChem CID 121000603) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is (1-cyano-2,2,2-trifluoro-1-phenylethyl) ethyl carbonate.

Molecular Properties

Compound Name(1-cyano-2,2,2-trifluoro-1-phenylethyl) ethyl carbonate
PubChem CID121000603
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name(1-cyano-2,2,2-trifluoro-1-phenylethyl) ethyl carbonate
SMILESCCOC(=O)OC(C#N)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-2-18-10(17)19-11(8-16,12(13,14)15)9-6-4-3-5-7-9/h3-7H,2H2,1H3
InChIKeyHUIAKJAWTMYGCV-UHFFFAOYSA-N
XLogP3.14
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-cyano-2,2,2-trifluoro-1-phenylethyl) ethyl carbonate?
The IUPAC name of (1-cyano-2,2,2-trifluoro-1-phenylethyl) ethyl carbonate (CID 121000603) is (1-cyano-2,2,2-trifluoro-1-phenylethyl) ethyl carbonate.
What is the SMILES notation for (1-cyano-2,2,2-trifluoro-1-phenylethyl) ethyl carbonate?
The canonical SMILES for (1-cyano-2,2,2-trifluoro-1-phenylethyl) ethyl carbonate is CCOC(=O)OC(C#N)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (1-cyano-2,2,2-trifluoro-1-phenylethyl) ethyl carbonate?
The InChIKey is HUIAKJAWTMYGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-2-18-10(17)19-11(8-16,12(13,14)15)9-6-4-3-5-7-9/h3-7H,2H2,1H3.
What are the key properties of (1-cyano-2,2,2-trifluoro-1-phenylethyl) ethyl carbonate?
(1-cyano-2,2,2-trifluoro-1-phenylethyl) ethyl carbonate has a molecular weight of 273.21 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-2,2,2-trifluoro-1-phenylethyl) ethyl carbonate is sourced from PubChem (CID 121000603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).