2-cyanoethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate

C7H5F6NO2 — CID 2748435

IUPAC2-cyanoethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESN#CCCOC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F6NO2/c8-6(9,10)4(7(11,12)13)5(15)16-3-1-2-14/h4H,1,3H2
InChIKeyWABLBISFYYMTLZ-UHFFFAOYSA-N
MW249.11 g/mol
LogP2.18
Rot. Bonds3

About 2-cyanoethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate

2-cyanoethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate (PubChem CID 2748435) has the molecular formula C7H5F6NO2 and a molecular weight of 249.11 g/mol. Its IUPAC name is 2-cyanoethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name2-cyanoethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
PubChem CID2748435
Molecular FormulaC7H5F6NO2
Molecular Weight249.11 g/mol
Exact Mass249.02
IUPAC Name2-cyanoethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESN#CCCOC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F6NO2/c8-6(9,10)4(7(11,12)13)5(15)16-3-1-2-14/h4H,1,3H2
InChIKeyWABLBISFYYMTLZ-UHFFFAOYSA-N
XLogP2.18
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-cyano-3,3,3-trifluoropropanoate
CID 13398030
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-cyanoacetate
CID 11107295
Ethyl 2-cyano-2,2-difluoroacetate
CID 18368931
2,2,2-Trifluoroethyl 2-cyanoacetate
CID 11745010
Ethyl 2-cyano-3,3,3-trifluoropropanoate
CID 13398031
2,2,3,3,3-Pentafluoropropyl 2-cyanoacetate
CID 13597538
2-Cyanoethyl 2,2,2-trifluoroacetate
CID 56996095
2,2,3,3-Tetrafluoropropyl 2-cyanoacetate
CID 14944648
2,2,2-Trifluoroethyl 2-cyanopropanoate
CID 44207592
2-Cyanoethyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 71671904
2-Cyanoethyl 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate
CID 71672684
methyl (2R)-2-cyano-3,3,3-trifluoropropanoate
CID 97049026

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The IUPAC name of 2-cyanoethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate (CID 2748435) is 2-cyanoethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate.
What is the SMILES notation for 2-cyanoethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The canonical SMILES for 2-cyanoethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate is N#CCCOC(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-cyanoethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The InChIKey is WABLBISFYYMTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F6NO2/c8-6(9,10)4(7(11,12)13)5(15)16-3-1-2-14/h4H,1,3H2.
What are the key properties of 2-cyanoethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
2-cyanoethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate has a molecular weight of 249.11 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 2748435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).