4-(benzylamino)-3,3-difluoro-4-oxobutanoic acid

C11H11F2NO3 — CID 11736655

IUPAC4-(benzylamino)-3,3-difluoro-4-oxobutanoic acid
SMILESO=C(O)CC(F)(F)C(=O)NCc1ccccc1
InChIInChI=1S/C11H11F2NO3/c12-11(13,6-9(15)16)10(17)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,17)(H,15,16)
InChIKeySOQHLXBYJHANMS-UHFFFAOYSA-N
MW243.21 g/mol
LogP1.41
Rot. Bonds5

About 4-(benzylamino)-3,3-difluoro-4-oxobutanoic acid

4-(benzylamino)-3,3-difluoro-4-oxobutanoic acid (PubChem CID 11736655) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is 4-(benzylamino)-3,3-difluoro-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(benzylamino)-3,3-difluoro-4-oxobutanoic acid
PubChem CID11736655
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name4-(benzylamino)-3,3-difluoro-4-oxobutanoic acid
SMILESO=C(O)CC(F)(F)C(=O)NCc1ccccc1
InChIInChI=1S/C11H11F2NO3/c12-11(13,6-9(15)16)10(17)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,17)(H,15,16)
InChIKeySOQHLXBYJHANMS-UHFFFAOYSA-N
XLogP1.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-3,3-difluoro-4-oxobutanoic acid?
The IUPAC name of 4-(benzylamino)-3,3-difluoro-4-oxobutanoic acid (CID 11736655) is 4-(benzylamino)-3,3-difluoro-4-oxobutanoic acid.
What is the SMILES notation for 4-(benzylamino)-3,3-difluoro-4-oxobutanoic acid?
The canonical SMILES for 4-(benzylamino)-3,3-difluoro-4-oxobutanoic acid is O=C(O)CC(F)(F)C(=O)NCc1ccccc1.
What is the InChIKey of 4-(benzylamino)-3,3-difluoro-4-oxobutanoic acid?
The InChIKey is SOQHLXBYJHANMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3/c12-11(13,6-9(15)16)10(17)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,17)(H,15,16).
What are the key properties of 4-(benzylamino)-3,3-difluoro-4-oxobutanoic acid?
4-(benzylamino)-3,3-difluoro-4-oxobutanoic acid has a molecular weight of 243.21 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-3,3-difluoro-4-oxobutanoic acid is sourced from PubChem (CID 11736655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).