4,4-dimethyl-2-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid

C12H20F3NO3 — CID 107474242

IUPAC4,4-dimethyl-2-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid
SMILESCC(C)(C)CC(CNC(=O)CCC(F)(F)F)C(=O)O
InChIInChI=1S/C12H20F3NO3/c1-11(2,3)6-8(10(18)19)7-16-9(17)4-5-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyLXOFWBQMZKLRGX-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.58
Rot. Bonds6

About 4,4-dimethyl-2-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid

4,4-dimethyl-2-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid (PubChem CID 107474242) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid
PubChem CID107474242
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name4,4-dimethyl-2-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid
SMILESCC(C)(C)CC(CNC(=O)CCC(F)(F)F)C(=O)O
InChIInChI=1S/C12H20F3NO3/c1-11(2,3)6-8(10(18)19)7-16-9(17)4-5-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyLXOFWBQMZKLRGX-UHFFFAOYSA-N
XLogP2.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.58
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 4,4-dimethyl-2-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid (CID 107474242) is 4,4-dimethyl-2-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid is CC(C)(C)CC(CNC(=O)CCC(F)(F)F)C(=O)O.
What is the InChIKey of 4,4-dimethyl-2-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid?
The InChIKey is LXOFWBQMZKLRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-11(2,3)6-8(10(18)19)7-16-9(17)4-5-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4,4-dimethyl-2-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid?
4,4-dimethyl-2-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid has a molecular weight of 283.29 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid is sourced from PubChem (CID 107474242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).