1,1,1-trifluoropropan-2-yl 2-cyanoacetate

C6H6F3NO2 — CID 21440324

IUPAC1,1,1-trifluoropropan-2-yl 2-cyanoacetate
SMILESCC(OC(=O)CC#N)C(F)(F)F
InChIInChI=1S/C6H6F3NO2/c1-4(6(7,8)9)12-5(11)2-3-10/h4H,2H2,1H3
InChIKeyZWZDHSXLUZJKSY-UHFFFAOYSA-N
MW181.11 g/mol
LogP1.39
Rot. Bonds2

About 1,1,1-trifluoropropan-2-yl 2-cyanoacetate

1,1,1-trifluoropropan-2-yl 2-cyanoacetate (PubChem CID 21440324) has the molecular formula C6H6F3NO2 and a molecular weight of 181.11 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 2-cyanoacetate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 2-cyanoacetate
PubChem CID21440324
Molecular FormulaC6H6F3NO2
Molecular Weight181.11 g/mol
Exact Mass181.04
IUPAC Name1,1,1-trifluoropropan-2-yl 2-cyanoacetate
SMILESCC(OC(=O)CC#N)C(F)(F)F
InChIInChI=1S/C6H6F3NO2/c1-4(6(7,8)9)12-5(11)2-3-10/h4H,2H2,1H3
InChIKeyZWZDHSXLUZJKSY-UHFFFAOYSA-N
XLogP1.39
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.11
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 2-cyanoacetate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 2-cyanoacetate (CID 21440324) is 1,1,1-trifluoropropan-2-yl 2-cyanoacetate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 2-cyanoacetate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 2-cyanoacetate is CC(OC(=O)CC#N)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 2-cyanoacetate?
The InChIKey is ZWZDHSXLUZJKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO2/c1-4(6(7,8)9)12-5(11)2-3-10/h4H,2H2,1H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 2-cyanoacetate?
1,1,1-trifluoropropan-2-yl 2-cyanoacetate has a molecular weight of 181.11 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 2-cyanoacetate is sourced from PubChem (CID 21440324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).