ethyl 3,3-dicyano-6,6,6-trifluorohexanoate

C10H11F3N2O2 — CID 58586383

IUPACethyl 3,3-dicyano-6,6,6-trifluorohexanoate
SMILESCCOC(=O)CC(C#N)(C#N)CCC(F)(F)F
InChIInChI=1S/C10H11F3N2O2/c1-2-17-8(16)5-9(6-14,7-15)3-4-10(11,12)13/h2-5H2,1H3
InChIKeyUXDFCVWQJGGVHH-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.32
Rot. Bonds5

About ethyl 3,3-dicyano-6,6,6-trifluorohexanoate

ethyl 3,3-dicyano-6,6,6-trifluorohexanoate (PubChem CID 58586383) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is ethyl 3,3-dicyano-6,6,6-trifluorohexanoate.

Molecular Properties

Compound Nameethyl 3,3-dicyano-6,6,6-trifluorohexanoate
PubChem CID58586383
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Nameethyl 3,3-dicyano-6,6,6-trifluorohexanoate
SMILESCCOC(=O)CC(C#N)(C#N)CCC(F)(F)F
InChIInChI=1S/C10H11F3N2O2/c1-2-17-8(16)5-9(6-14,7-15)3-4-10(11,12)13/h2-5H2,1H3
InChIKeyUXDFCVWQJGGVHH-UHFFFAOYSA-N
XLogP2.32
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 4,4-dicyano-2,6-dimethylideneheptanedioate
CID 86168566
ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
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2-(2-methoxyiminopropyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 71367842
ethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate
CID 139414606
ethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate
CID 170871929
ethyl 5-amino-4,4-difluoro-5-oxopentanoate
CID 86647023
ethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate
CID 79964069
ethyl 3-(cyanoamino)-3-methylbutanoate
CID 57008204
ethyl (2R)-2-cyano-2-fluorodecanoate
CID 125471254
ethyl 4,4,4-trifluoro-3,3-bis(pent-2-ynoxy)butanoate
CID 132579780
ethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate
CID 15648554
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dicyano-6,6,6-trifluorohexanoate?
The IUPAC name of ethyl 3,3-dicyano-6,6,6-trifluorohexanoate (CID 58586383) is ethyl 3,3-dicyano-6,6,6-trifluorohexanoate.
What is the SMILES notation for ethyl 3,3-dicyano-6,6,6-trifluorohexanoate?
The canonical SMILES for ethyl 3,3-dicyano-6,6,6-trifluorohexanoate is CCOC(=O)CC(C#N)(C#N)CCC(F)(F)F.
What is the InChIKey of ethyl 3,3-dicyano-6,6,6-trifluorohexanoate?
The InChIKey is UXDFCVWQJGGVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c1-2-17-8(16)5-9(6-14,7-15)3-4-10(11,12)13/h2-5H2,1H3.
What are the key properties of ethyl 3,3-dicyano-6,6,6-trifluorohexanoate?
ethyl 3,3-dicyano-6,6,6-trifluorohexanoate has a molecular weight of 248.20 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dicyano-6,6,6-trifluorohexanoate is sourced from PubChem (CID 58586383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).