4,4,4-trifluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid

C11H15F6NO4 — CID 101103104

IUPAC4,4,4-trifluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid
SMILESCC(C(=O)O)C(NC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H15F6NO4/c1-5(6(19)20)9(10(12,13)14,11(15,16)17)18-7(21)22-8(2,3)4/h5H,1-4H3,(H,18,21)(H,19,20)
InChIKeyGVCNHDYHQQAJQP-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.10
Rot. Bonds3

About 4,4,4-trifluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid

4,4,4-trifluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid (PubChem CID 101103104) has the molecular formula C11H15F6NO4 and a molecular weight of 339.23 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid
PubChem CID101103104
Molecular FormulaC11H15F6NO4
Molecular Weight339.23 g/mol
Exact Mass339.09
IUPAC Name4,4,4-trifluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid
SMILESCC(C(=O)O)C(NC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H15F6NO4/c1-5(6(19)20)9(10(12,13)14,11(15,16)17)18-7(21)22-8(2,3)4/h5H,1-4H3,(H,18,21)(H,19,20)
InChIKeyGVCNHDYHQQAJQP-UHFFFAOYSA-N
XLogP3.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid (CID 101103104) is 4,4,4-trifluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid is CC(C(=O)O)C(NC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid?
The InChIKey is GVCNHDYHQQAJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F6NO4/c1-5(6(19)20)9(10(12,13)14,11(15,16)17)18-7(21)22-8(2,3)4/h5H,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 4,4,4-trifluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid?
4,4,4-trifluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid has a molecular weight of 339.23 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 101103104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).