3-[(2,2-difluoroacetyl)amino]-3-methylbutanoic acid

C7H11F2NO3 — CID 103513329

IUPAC3-[(2,2-difluoroacetyl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)C(F)F
InChIInChI=1S/C7H11F2NO3/c1-7(2,3-4(11)12)10-6(13)5(8)9/h5H,3H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyJDKSEHRGKNMHFB-UHFFFAOYSA-N
MW195.16 g/mol
LogP0.62
Rot. Bonds4

About 3-[(2,2-difluoroacetyl)amino]-3-methylbutanoic acid

3-[(2,2-difluoroacetyl)amino]-3-methylbutanoic acid (PubChem CID 103513329) has the molecular formula C7H11F2NO3 and a molecular weight of 195.16 g/mol. Its IUPAC name is 3-[(2,2-difluoroacetyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2,2-difluoroacetyl)amino]-3-methylbutanoic acid
PubChem CID103513329
Molecular FormulaC7H11F2NO3
Molecular Weight195.16 g/mol
Exact Mass195.07
IUPAC Name3-[(2,2-difluoroacetyl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)C(F)F
InChIInChI=1S/C7H11F2NO3/c1-7(2,3-4(11)12)10-6(13)5(8)9/h5H,3H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyJDKSEHRGKNMHFB-UHFFFAOYSA-N
XLogP0.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.16
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluoroacetyl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(2,2-difluoroacetyl)amino]-3-methylbutanoic acid (CID 103513329) is 3-[(2,2-difluoroacetyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(2,2-difluoroacetyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(2,2-difluoroacetyl)amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)C(F)F.
What is the InChIKey of 3-[(2,2-difluoroacetyl)amino]-3-methylbutanoic acid?
The InChIKey is JDKSEHRGKNMHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO3/c1-7(2,3-4(11)12)10-6(13)5(8)9/h5H,3H2,1-2H3,(H,10,13)(H,11,12).
What are the key properties of 3-[(2,2-difluoroacetyl)amino]-3-methylbutanoic acid?
3-[(2,2-difluoroacetyl)amino]-3-methylbutanoic acid has a molecular weight of 195.16 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluoroacetyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 103513329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).