methyl 2-methylbutanoate;1,1,1-trifluoroethane

C8H15F3O2 — CID 91439197

IUPACmethyl 2-methylbutanoate;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CCC(C)C(=O)OC
InChIInChI=1S/C6H12O2.C2H3F3/c1-4-5(2)6(7)8-3;1-2(3,4)5/h5H,4H2,1-3H3;1H3
InChIKeyNQCQIRHTDRAOAE-UHFFFAOYSA-N
MW200.20 g/mol
LogP2.77
Rot. Bonds2

About methyl 2-methylbutanoate;1,1,1-trifluoroethane

methyl 2-methylbutanoate;1,1,1-trifluoroethane (PubChem CID 91439197) has the molecular formula C8H15F3O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is methyl 2-methylbutanoate;1,1,1-trifluoroethane.

Molecular Properties

Compound Namemethyl 2-methylbutanoate;1,1,1-trifluoroethane
PubChem CID91439197
Molecular FormulaC8H15F3O2
Molecular Weight200.20 g/mol
Exact Mass200.10
IUPAC Namemethyl 2-methylbutanoate;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CCC(C)C(=O)OC
InChIInChI=1S/C6H12O2.C2H3F3/c1-4-5(2)6(7)8-3;1-2(3,4)5/h5H,4H2,1-3H3;1H3
InChIKeyNQCQIRHTDRAOAE-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;methyl (2R)-2-methylbutanoate
CID 143689114
methyl 2-methylbutanoate;methyl 2-methylpropanoate
CID 175395072
methyl (2S)-2,4,4-trimethylpentanoate
CID 87851935
1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate
CID 153303704
1,1,2,2,3,3-hexafluorobutyl 2-methylbutanoate
CID 129082618
[2-methyl-1-(2,2,2-trifluoroethylamino)propan-2-yl] 2-methylbutanoate
CID 157260308
methyl 4-methoxy-2,4-dimethylpentanoate
CID 22982800
dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate
CID 101071261
methyl 2-(3,3-dimethylbutan-2-ylamino)butanoate
CID 104827622
2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylbutanoate
CID 90911284
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
methyl 3-(methoxyamino)-2-methylpropanoate
CID 60702587

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylbutanoate;1,1,1-trifluoroethane?
The IUPAC name of methyl 2-methylbutanoate;1,1,1-trifluoroethane (CID 91439197) is methyl 2-methylbutanoate;1,1,1-trifluoroethane.
What is the SMILES notation for methyl 2-methylbutanoate;1,1,1-trifluoroethane?
The canonical SMILES for methyl 2-methylbutanoate;1,1,1-trifluoroethane is CC(F)(F)F.CCC(C)C(=O)OC.
What is the InChIKey of methyl 2-methylbutanoate;1,1,1-trifluoroethane?
The InChIKey is NQCQIRHTDRAOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C2H3F3/c1-4-5(2)6(7)8-3;1-2(3,4)5/h5H,4H2,1-3H3;1H3.
What are the key properties of methyl 2-methylbutanoate;1,1,1-trifluoroethane?
methyl 2-methylbutanoate;1,1,1-trifluoroethane has a molecular weight of 200.20 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylbutanoate;1,1,1-trifluoroethane is sourced from PubChem (CID 91439197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).