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

C8H4F9NO2 — CID 71672684

IUPAC2-cyanoethyl 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate
SMILESN#CCCOC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H4F9NO2/c9-6(10,11)5(7(12,13)14,8(15,16)17)4(19)20-3-1-2-18/h1,3H2
InChIKeyFKVQETHLSRGSBO-UHFFFAOYSA-N
MW317.11 g/mol
LogP3.12
Rot. Bonds3

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

2-cyanoethyl 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate (PubChem CID 71672684) has the molecular formula C8H4F9NO2 and a molecular weight of 317.11 g/mol. Its IUPAC name is 2-cyanoethyl 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate.

Molecular Properties

Compound Name2-cyanoethyl 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate
PubChem CID71672684
Molecular FormulaC8H4F9NO2
Molecular Weight317.11 g/mol
Exact Mass317.01
IUPAC Name2-cyanoethyl 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate
SMILESN#CCCOC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H4F9NO2/c9-6(10,11)5(7(12,13)14,8(15,16)17)4(19)20-3-1-2-18/h1,3H2
InChIKeyFKVQETHLSRGSBO-UHFFFAOYSA-N
XLogP3.12
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.11
LogP ≤ 53.12
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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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate?
The IUPAC name of 2-cyanoethyl 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate (CID 71672684) is 2-cyanoethyl 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate.
What is the SMILES notation for 2-cyanoethyl 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate?
The canonical SMILES for 2-cyanoethyl 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate is N#CCCOC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-cyanoethyl 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate?
The InChIKey is FKVQETHLSRGSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F9NO2/c9-6(10,11)5(7(12,13)14,8(15,16)17)4(19)20-3-1-2-18/h1,3H2.
What are the key properties of 2-cyanoethyl 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate?
2-cyanoethyl 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate has a molecular weight of 317.11 g/mol, XLogP of 3.12, 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-2,2-bis(trifluoromethyl)propanoate is sourced from PubChem (CID 71672684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).