trifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide

C5H9BF3O2- — CID 170916000

IUPACtrifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide
SMILESCOC(=O)CC(C)[B-](F)(F)F
InChIInChI=1S/C5H9BF3O2/c1-4(6(7,8)9)3-5(10)11-2/h4H,3H2,1-2H3/q-1
InChIKeyPXCMOGDRRZGEFN-UHFFFAOYSA-N
MW168.93 g/mol
LogP1.79
Rot. Bonds3

About trifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide

trifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide (PubChem CID 170916000) has the molecular formula C5H9BF3O2- and a molecular weight of 168.93 g/mol. Its IUPAC name is trifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide.

Molecular Properties

Compound Nametrifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide
PubChem CID170916000
Molecular FormulaC5H9BF3O2-
Molecular Weight168.93 g/mol
Exact Mass169.07
IUPAC Nametrifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide
SMILESCOC(=O)CC(C)[B-](F)(F)F
InChIInChI=1S/C5H9BF3O2/c1-4(6(7,8)9)3-5(10)11-2/h4H,3H2,1-2H3/q-1
InChIKeyPXCMOGDRRZGEFN-UHFFFAOYSA-N
XLogP1.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.93
LogP ≤ 51.79
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

methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
methyl 3,4-dimethylpentanoate
CID 554058
ethane;methyl 5-fluoro-3-methyl-4-oxopentanoate
CID 145095844
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl 3-(hydroxyamino)butanoate
CID 103282672
methyl (3R)-3-(phosphanylamino)butanoate
CID 59118777
methyl 3-bromo-3-fluoropropanoate
CID 57075525
methyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate
CID 53471938
methyl 3,3-dichloropropanoate
CID 522760
methyl 4-methyl-3-(trifluoromethyl)pentanoate
CID 59459020

Frequently Asked Questions

What is the IUPAC name of trifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide?
The IUPAC name of trifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide (CID 170916000) is trifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide.
What is the SMILES notation for trifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide?
The canonical SMILES for trifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide is COC(=O)CC(C)[B-](F)(F)F.
What is the InChIKey of trifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide?
The InChIKey is PXCMOGDRRZGEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BF3O2/c1-4(6(7,8)9)3-5(10)11-2/h4H,3H2,1-2H3/q-1.
What are the key properties of trifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide?
trifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide has a molecular weight of 168.93 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide is sourced from PubChem (CID 170916000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).