methyl 3,3-dicyano-6,6,6-trifluoro-2-methylhexanoate

C10H11F3N2O2 — CID 58586391

IUPACmethyl 3,3-dicyano-6,6,6-trifluoro-2-methylhexanoate
SMILESCOC(=O)C(C)C(C#N)(C#N)CCC(F)(F)F
InChIInChI=1S/C10H11F3N2O2/c1-7(8(16)17-2)9(5-14,6-15)3-4-10(11,12)13/h7H,3-4H2,1-2H3
InChIKeyXKTKWFJQXIYNEY-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.17
Rot. Bonds4

About methyl 3,3-dicyano-6,6,6-trifluoro-2-methylhexanoate

methyl 3,3-dicyano-6,6,6-trifluoro-2-methylhexanoate (PubChem CID 58586391) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is methyl 3,3-dicyano-6,6,6-trifluoro-2-methylhexanoate.

Molecular Properties

Compound Namemethyl 3,3-dicyano-6,6,6-trifluoro-2-methylhexanoate
PubChem CID58586391
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Namemethyl 3,3-dicyano-6,6,6-trifluoro-2-methylhexanoate
SMILESCOC(=O)C(C)C(C#N)(C#N)CCC(F)(F)F
InChIInChI=1S/C10H11F3N2O2/c1-7(8(16)17-2)9(5-14,6-15)3-4-10(11,12)13/h7H,3-4H2,1-2H3
InChIKeyXKTKWFJQXIYNEY-UHFFFAOYSA-N
XLogP2.17
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3,3,3-trifluoropropylamino)propanoate
CID 63226175
methyl (2R)-2-amino-6,6,6-trifluorohexanoate
CID 122585346
4-O-(2-cyanopropan-2-yl) 1-O-methyl 2-methylbutanedioate
CID 88550662
dimethyl 2-(2,2,2-trifluoroethoxy)propanedioate
CID 146296842
6,6,6-trifluoro-2-methoxycarbonylhexanoic acid
CID 103973338
methyl 3,3,3-trihydroxy-2-methylpropanoate
CID 174825227
ethyl 3,3-dicyano-6,6,6-trifluorohexanoate
CID 58586383
methyl 3-[(2-cyano-3,3,3-trifluoropropyl)-methylamino]-2-methylpropanoate
CID 103372172
methyl (2S)-3-cyano-2-methylpropanoate
CID 92939013
methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride
CID 44717559
2-(3-oxobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 58879046
methyl (2S)-2-amino-3,3-difluoropentanoate
CID 131230044

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dicyano-6,6,6-trifluoro-2-methylhexanoate?
The IUPAC name of methyl 3,3-dicyano-6,6,6-trifluoro-2-methylhexanoate (CID 58586391) is methyl 3,3-dicyano-6,6,6-trifluoro-2-methylhexanoate.
What is the SMILES notation for methyl 3,3-dicyano-6,6,6-trifluoro-2-methylhexanoate?
The canonical SMILES for methyl 3,3-dicyano-6,6,6-trifluoro-2-methylhexanoate is COC(=O)C(C)C(C#N)(C#N)CCC(F)(F)F.
What is the InChIKey of methyl 3,3-dicyano-6,6,6-trifluoro-2-methylhexanoate?
The InChIKey is XKTKWFJQXIYNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c1-7(8(16)17-2)9(5-14,6-15)3-4-10(11,12)13/h7H,3-4H2,1-2H3.
What are the key properties of methyl 3,3-dicyano-6,6,6-trifluoro-2-methylhexanoate?
methyl 3,3-dicyano-6,6,6-trifluoro-2-methylhexanoate has a molecular weight of 248.20 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dicyano-6,6,6-trifluoro-2-methylhexanoate is sourced from PubChem (CID 58586391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).