4-[(2,2-difluoroacetyl)amino]-4-methylpentanoic acid

C8H13F2NO3 — CID 103513244

IUPAC4-[(2,2-difluoroacetyl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)C(F)F
InChIInChI=1S/C8H13F2NO3/c1-8(2,4-3-5(12)13)11-7(14)6(9)10/h6H,3-4H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyAHWPESGMQBSJBR-UHFFFAOYSA-N
MW209.19 g/mol
LogP1.01
Rot. Bonds5

About 4-[(2,2-difluoroacetyl)amino]-4-methylpentanoic acid

4-[(2,2-difluoroacetyl)amino]-4-methylpentanoic acid (PubChem CID 103513244) has the molecular formula C8H13F2NO3 and a molecular weight of 209.19 g/mol. Its IUPAC name is 4-[(2,2-difluoroacetyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(2,2-difluoroacetyl)amino]-4-methylpentanoic acid
PubChem CID103513244
Molecular FormulaC8H13F2NO3
Molecular Weight209.19 g/mol
Exact Mass209.09
IUPAC Name4-[(2,2-difluoroacetyl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)C(F)F
InChIInChI=1S/C8H13F2NO3/c1-8(2,4-3-5(12)13)11-7(14)6(9)10/h6H,3-4H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyAHWPESGMQBSJBR-UHFFFAOYSA-N
XLogP1.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoroacetyl)amino]-4-methylpentanoic acid?
The IUPAC name of 4-[(2,2-difluoroacetyl)amino]-4-methylpentanoic acid (CID 103513244) is 4-[(2,2-difluoroacetyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(2,2-difluoroacetyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(2,2-difluoroacetyl)amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)C(F)F.
What is the InChIKey of 4-[(2,2-difluoroacetyl)amino]-4-methylpentanoic acid?
The InChIKey is AHWPESGMQBSJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO3/c1-8(2,4-3-5(12)13)11-7(14)6(9)10/h6H,3-4H2,1-2H3,(H,11,14)(H,12,13).
What are the key properties of 4-[(2,2-difluoroacetyl)amino]-4-methylpentanoic acid?
4-[(2,2-difluoroacetyl)amino]-4-methylpentanoic acid has a molecular weight of 209.19 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoroacetyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 103513244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).