3-methyl-4-(methylamino)-4-oxobutanoyl fluoride

C6H10FNO2 — CID 20695612

IUPAC3-methyl-4-(methylamino)-4-oxobutanoyl fluoride
SMILESCNC(=O)C(C)CC(=O)F
InChIInChI=1S/C6H10FNO2/c1-4(3-5(7)9)6(10)8-2/h4H,3H2,1-2H3,(H,8,10)
InChIKeyBYGROHGBKWXKJX-UHFFFAOYSA-N
MW147.15 g/mol
LogP0.25
Rot. Bonds3

About 3-methyl-4-(methylamino)-4-oxobutanoyl fluoride

3-methyl-4-(methylamino)-4-oxobutanoyl fluoride (PubChem CID 20695612) has the molecular formula C6H10FNO2 and a molecular weight of 147.15 g/mol. Its IUPAC name is 3-methyl-4-(methylamino)-4-oxobutanoyl fluoride.

Molecular Properties

Compound Name3-methyl-4-(methylamino)-4-oxobutanoyl fluoride
PubChem CID20695612
Molecular FormulaC6H10FNO2
Molecular Weight147.15 g/mol
Exact Mass147.07
IUPAC Name3-methyl-4-(methylamino)-4-oxobutanoyl fluoride
SMILESCNC(=O)C(C)CC(=O)F
InChIInChI=1S/C6H10FNO2/c1-4(3-5(7)9)6(10)8-2/h4H,3H2,1-2H3,(H,8,10)
InChIKeyBYGROHGBKWXKJX-UHFFFAOYSA-N
XLogP0.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.15
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(methylamino)-4-oxobutanoyl fluoride?
The IUPAC name of 3-methyl-4-(methylamino)-4-oxobutanoyl fluoride (CID 20695612) is 3-methyl-4-(methylamino)-4-oxobutanoyl fluoride.
What is the SMILES notation for 3-methyl-4-(methylamino)-4-oxobutanoyl fluoride?
The canonical SMILES for 3-methyl-4-(methylamino)-4-oxobutanoyl fluoride is CNC(=O)C(C)CC(=O)F.
What is the InChIKey of 3-methyl-4-(methylamino)-4-oxobutanoyl fluoride?
The InChIKey is BYGROHGBKWXKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10FNO2/c1-4(3-5(7)9)6(10)8-2/h4H,3H2,1-2H3,(H,8,10).
What are the key properties of 3-methyl-4-(methylamino)-4-oxobutanoyl fluoride?
3-methyl-4-(methylamino)-4-oxobutanoyl fluoride has a molecular weight of 147.15 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(methylamino)-4-oxobutanoyl fluoride is sourced from PubChem (CID 20695612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).