benzene;ethyl 2-methylbutanoate;trifluoroborane

C13H20BF3O2 — CID 144643378

IUPACbenzene;ethyl 2-methylbutanoate;trifluoroborane
SMILESCCOC(=O)C(C)CC.FB(F)F.c1ccccc1
InChIInChI=1S/C7H14O2.C6H6.BF3/c1-4-6(3)7(8)9-5-2;1-2-4-6-5-3-1;2-1(3)4/h6H,4-5H2,1-3H3;1-6H;
InChIKeyQNXILSRZMXQWQY-UHFFFAOYSA-N
MW276.11 g/mol
LogP4.16
Rot. Bonds3

About benzene;ethyl 2-methylbutanoate;trifluoroborane

benzene;ethyl 2-methylbutanoate;trifluoroborane (PubChem CID 144643378) has the molecular formula C13H20BF3O2 and a molecular weight of 276.11 g/mol. Its IUPAC name is benzene;ethyl 2-methylbutanoate;trifluoroborane.

Molecular Properties

Compound Namebenzene;ethyl 2-methylbutanoate;trifluoroborane
PubChem CID144643378
Molecular FormulaC13H20BF3O2
Molecular Weight276.11 g/mol
Exact Mass276.15
IUPAC Namebenzene;ethyl 2-methylbutanoate;trifluoroborane
SMILESCCOC(=O)C(C)CC.FB(F)F.c1ccccc1
InChIInChI=1S/C7H14O2.C6H6.BF3/c1-4-6(3)7(8)9-5-2;1-2-4-6-5-3-1;2-1(3)4/h6H,4-5H2,1-3H3;1-6H;
InChIKeyQNXILSRZMXQWQY-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 2-methylbutanoate
CID 144747106
ethyl 2-hydroxypropanoate;ethyl 2-methylbutanoate
CID 175450958
ethyl 2-methylbutanoate;styrene
CID 91021086
propyl (2R)-2-methylbutanoate
CID 86306230
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
ethyl 3-amino-2-ethylbutanoate
CID 123616344
ethyl (2S)-2-methyl-4-oxo-5-phenylpentanoate
CID 146342597
ethane;4-ethoxy-3-methyl-4-oxobutanoic acid
CID 122506118
diethyl 2-(2-methylbutanoyl)propanedioate
CID 55230175
ethyl (2R,4R)-2,4-dimethylhexanoate
CID 143853541
ethyl 2,4-dimethyl-3-oxohexanoate
CID 165012883
ethyl heptanoate;ethyl 2-methylbutanoate
CID 155167071

Frequently Asked Questions

What is the IUPAC name of benzene;ethyl 2-methylbutanoate;trifluoroborane?
The IUPAC name of benzene;ethyl 2-methylbutanoate;trifluoroborane (CID 144643378) is benzene;ethyl 2-methylbutanoate;trifluoroborane.
What is the SMILES notation for benzene;ethyl 2-methylbutanoate;trifluoroborane?
The canonical SMILES for benzene;ethyl 2-methylbutanoate;trifluoroborane is CCOC(=O)C(C)CC.FB(F)F.c1ccccc1.
What is the InChIKey of benzene;ethyl 2-methylbutanoate;trifluoroborane?
The InChIKey is QNXILSRZMXQWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C6H6.BF3/c1-4-6(3)7(8)9-5-2;1-2-4-6-5-3-1;2-1(3)4/h6H,4-5H2,1-3H3;1-6H;.
What are the key properties of benzene;ethyl 2-methylbutanoate;trifluoroborane?
benzene;ethyl 2-methylbutanoate;trifluoroborane has a molecular weight of 276.11 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethyl 2-methylbutanoate;trifluoroborane is sourced from PubChem (CID 144643378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).