3-(2-fluoroethylamino)butan-2-one

C6H12FNO — CID 166868167

IUPAC3-(2-fluoroethylamino)butan-2-one
SMILESCC(=O)C(C)NCCF
InChIInChI=1S/C6H12FNO/c1-5(6(2)9)8-4-3-7/h5,8H,3-4H2,1-2H3
InChIKeyYFSSCSNCQHFMEE-UHFFFAOYSA-N
MW133.17 g/mol
LogP0.52
Rot. Bonds4

About 3-(2-fluoroethylamino)butan-2-one

3-(2-fluoroethylamino)butan-2-one (PubChem CID 166868167) has the molecular formula C6H12FNO and a molecular weight of 133.17 g/mol. Its IUPAC name is 3-(2-fluoroethylamino)butan-2-one.

Molecular Properties

Compound Name3-(2-fluoroethylamino)butan-2-one
PubChem CID166868167
Molecular FormulaC6H12FNO
Molecular Weight133.17 g/mol
Exact Mass133.09
IUPAC Name3-(2-fluoroethylamino)butan-2-one
SMILESCC(=O)C(C)NCCF
InChIInChI=1S/C6H12FNO/c1-5(6(2)9)8-4-3-7/h5,8H,3-4H2,1-2H3
InChIKeyYFSSCSNCQHFMEE-UHFFFAOYSA-N
XLogP0.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.17
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroethylamino)butan-2-one?
The IUPAC name of 3-(2-fluoroethylamino)butan-2-one (CID 166868167) is 3-(2-fluoroethylamino)butan-2-one.
What is the SMILES notation for 3-(2-fluoroethylamino)butan-2-one?
The canonical SMILES for 3-(2-fluoroethylamino)butan-2-one is CC(=O)C(C)NCCF.
What is the InChIKey of 3-(2-fluoroethylamino)butan-2-one?
The InChIKey is YFSSCSNCQHFMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12FNO/c1-5(6(2)9)8-4-3-7/h5,8H,3-4H2,1-2H3.
What are the key properties of 3-(2-fluoroethylamino)butan-2-one?
3-(2-fluoroethylamino)butan-2-one has a molecular weight of 133.17 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroethylamino)butan-2-one is sourced from PubChem (CID 166868167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).