methyl 2-cyano-4,4,4-trifluorobutanoate

C6H6F3NO2 — CID 14248122

IUPACmethyl 2-cyano-4,4,4-trifluorobutanoate
SMILESCOC(=O)C(C#N)CC(F)(F)F
InChIInChI=1S/C6H6F3NO2/c1-12-5(11)4(3-10)2-6(7,8)9/h4H,2H2,1H3
InChIKeyMBGPOQGMPPCKHZ-UHFFFAOYSA-N
MW181.11 g/mol
LogP1.25
Rot. Bonds2

About methyl 2-cyano-4,4,4-trifluorobutanoate

methyl 2-cyano-4,4,4-trifluorobutanoate (PubChem CID 14248122) has the molecular formula C6H6F3NO2 and a molecular weight of 181.11 g/mol. Its IUPAC name is methyl 2-cyano-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Namemethyl 2-cyano-4,4,4-trifluorobutanoate
PubChem CID14248122
Molecular FormulaC6H6F3NO2
Molecular Weight181.11 g/mol
Exact Mass181.04
IUPAC Namemethyl 2-cyano-4,4,4-trifluorobutanoate
SMILESCOC(=O)C(C#N)CC(F)(F)F
InChIInChI=1S/C6H6F3NO2/c1-12-5(11)4(3-10)2-6(7,8)9/h4H,2H2,1H3
InChIKeyMBGPOQGMPPCKHZ-UHFFFAOYSA-N
XLogP1.25
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 ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4,4,4-trifluorobutanoate?
The IUPAC name of methyl 2-cyano-4,4,4-trifluorobutanoate (CID 14248122) is methyl 2-cyano-4,4,4-trifluorobutanoate.
What is the SMILES notation for methyl 2-cyano-4,4,4-trifluorobutanoate?
The canonical SMILES for methyl 2-cyano-4,4,4-trifluorobutanoate is COC(=O)C(C#N)CC(F)(F)F.
What is the InChIKey of methyl 2-cyano-4,4,4-trifluorobutanoate?
The InChIKey is MBGPOQGMPPCKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO2/c1-12-5(11)4(3-10)2-6(7,8)9/h4H,2H2,1H3.
What are the key properties of methyl 2-cyano-4,4,4-trifluorobutanoate?
methyl 2-cyano-4,4,4-trifluorobutanoate has a molecular weight of 181.11 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4,4,4-trifluorobutanoate is sourced from PubChem (CID 14248122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).