4-methyl-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]pentanoic acid

C10H13F6NO3 — CID 103309167

IUPAC4-methyl-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F6NO3/c1-8(2,4-3-5(18)19)17-7(20)6(9(11,12)13)10(14,15)16/h6H,3-4H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyVSGVXLCQCRHPGQ-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.49
Rot. Bonds5

About 4-methyl-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]pentanoic acid

4-methyl-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]pentanoic acid (PubChem CID 103309167) has the molecular formula C10H13F6NO3 and a molecular weight of 309.21 g/mol. Its IUPAC name is 4-methyl-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]pentanoic acid
PubChem CID103309167
Molecular FormulaC10H13F6NO3
Molecular Weight309.21 g/mol
Exact Mass309.08
IUPAC Name4-methyl-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F6NO3/c1-8(2,4-3-5(18)19)17-7(20)6(9(11,12)13)10(14,15)16/h6H,3-4H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyVSGVXLCQCRHPGQ-UHFFFAOYSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]pentanoic acid (CID 103309167) is 4-methyl-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]pentanoic acid is CC(C)(CCC(=O)O)NC(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-methyl-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]pentanoic acid?
The InChIKey is VSGVXLCQCRHPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F6NO3/c1-8(2,4-3-5(18)19)17-7(20)6(9(11,12)13)10(14,15)16/h6H,3-4H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 4-methyl-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]pentanoic acid?
4-methyl-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]pentanoic acid has a molecular weight of 309.21 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]pentanoic acid is sourced from PubChem (CID 103309167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).