4-[(2,2-difluoroacetyl)-propan-2-ylamino]butanoic acid

C9H15F2NO3 — CID 103513179

IUPAC4-[(2,2-difluoroacetyl)-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)C(F)F
InChIInChI=1S/C9H15F2NO3/c1-6(2)12(9(15)8(10)11)5-3-4-7(13)14/h6,8H,3-5H2,1-2H3,(H,13,14)
InChIKeyWZCGNKRXKFUZOW-UHFFFAOYSA-N
MW223.22 g/mol
LogP1.35
Rot. Bonds6

About 4-[(2,2-difluoroacetyl)-propan-2-ylamino]butanoic acid

4-[(2,2-difluoroacetyl)-propan-2-ylamino]butanoic acid (PubChem CID 103513179) has the molecular formula C9H15F2NO3 and a molecular weight of 223.22 g/mol. Its IUPAC name is 4-[(2,2-difluoroacetyl)-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2,2-difluoroacetyl)-propan-2-ylamino]butanoic acid
PubChem CID103513179
Molecular FormulaC9H15F2NO3
Molecular Weight223.22 g/mol
Exact Mass223.10
IUPAC Name4-[(2,2-difluoroacetyl)-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)C(F)F
InChIInChI=1S/C9H15F2NO3/c1-6(2)12(9(15)8(10)11)5-3-4-7(13)14/h6,8H,3-5H2,1-2H3,(H,13,14)
InChIKeyWZCGNKRXKFUZOW-UHFFFAOYSA-N
XLogP1.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoroacetyl)-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(2,2-difluoroacetyl)-propan-2-ylamino]butanoic acid (CID 103513179) is 4-[(2,2-difluoroacetyl)-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(2,2-difluoroacetyl)-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(2,2-difluoroacetyl)-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)C(F)F.
What is the InChIKey of 4-[(2,2-difluoroacetyl)-propan-2-ylamino]butanoic acid?
The InChIKey is WZCGNKRXKFUZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO3/c1-6(2)12(9(15)8(10)11)5-3-4-7(13)14/h6,8H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 4-[(2,2-difluoroacetyl)-propan-2-ylamino]butanoic acid?
4-[(2,2-difluoroacetyl)-propan-2-ylamino]butanoic acid has a molecular weight of 223.22 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoroacetyl)-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 103513179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).