2-[[(2,2-difluoroacetyl)amino]methyl]-4,4-dimethylpentanoic acid

C10H17F2NO3 — CID 107474556

IUPAC2-[[(2,2-difluoroacetyl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNC(=O)C(F)F)C(=O)O
InChIInChI=1S/C10H17F2NO3/c1-10(2,3)4-6(9(15)16)5-13-8(14)7(11)12/h6-7H,4-5H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyABHNAOAEZPXXDQ-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.50
Rot. Bonds5

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

2-[[(2,2-difluoroacetyl)amino]methyl]-4,4-dimethylpentanoic acid (PubChem CID 107474556) has the molecular formula C10H17F2NO3 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-[[(2,2-difluoroacetyl)amino]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[(2,2-difluoroacetyl)amino]methyl]-4,4-dimethylpentanoic acid
PubChem CID107474556
Molecular FormulaC10H17F2NO3
Molecular Weight237.25 g/mol
Exact Mass237.12
IUPAC Name2-[[(2,2-difluoroacetyl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNC(=O)C(F)F)C(=O)O
InChIInChI=1S/C10H17F2NO3/c1-10(2,3)4-6(9(15)16)5-13-8(14)7(11)12/h6-7H,4-5H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyABHNAOAEZPXXDQ-UHFFFAOYSA-N
XLogP1.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2,2-Difluoro-1-methylcyclopropanecarbonyl)amino]methyl]pentanoic acid
CID 122109371
3-[(2,2-Difluoro-4-methylpentanoyl)amino]-4,4,4-trifluorobutanoic acid
CID 57700495
4,4,4-Trifluoro-3-(3,3,5-trimethylhexanoylamino)butanoic acid
CID 57700513
3-[(2,2-Difluoro-4-methylpentanoyl)amino]propanoic acid
CID 57700601
4,4,4-Trifluoro-3-(2,2,4-trimethylpentanoylamino)butanoic acid
CID 57700684
4,4,4-Trifluoro-3-[[1-(2-methylpropyl)cyclobutanecarbonyl]amino]butanoic acid
CID 57700731
3-[(2,2-Diethyl-4-methylpentanoyl)amino]-4,4,4-trifluorobutanoic acid
CID 57700746
4,4,4-Trifluoro-3-[[1-(2-methylpropyl)cyclopropanecarbonyl]amino]butanoic acid
CID 57700834
(2S)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 58651734
4-[(2,2-Difluoro-4-methylpentanoyl)amino]butanoic acid
CID 59459026
3-[(1-Ethylcyclobutanecarbonyl)amino]-4,4,4-trifluorobutanoic acid
CID 68248584
3-(3,3-Dimethylpentanoylamino)-4,4,4-trifluorobutanoic acid
CID 88907466

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,2-difluoroacetyl)amino]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[(2,2-difluoroacetyl)amino]methyl]-4,4-dimethylpentanoic acid (CID 107474556) is 2-[[(2,2-difluoroacetyl)amino]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[(2,2-difluoroacetyl)amino]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[(2,2-difluoroacetyl)amino]methyl]-4,4-dimethylpentanoic acid is CC(C)(C)CC(CNC(=O)C(F)F)C(=O)O.
What is the InChIKey of 2-[[(2,2-difluoroacetyl)amino]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is ABHNAOAEZPXXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO3/c1-10(2,3)4-6(9(15)16)5-13-8(14)7(11)12/h6-7H,4-5H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-[[(2,2-difluoroacetyl)amino]methyl]-4,4-dimethylpentanoic acid?
2-[[(2,2-difluoroacetyl)amino]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,2-difluoroacetyl)amino]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107474556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).