pentan-2-yl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C12H20F3NO3 — CID 537172

IUPACpentan-2-yl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCC(C)OC(=O)C(NC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C12H20F3NO3/c1-5-6-8(4)19-10(17)9(7(2)3)16-11(18)12(13,14)15/h7-9H,5-6H2,1-4H3,(H,16,18)
InChIKeyDDZRPXJIYRAOLN-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.42
Rot. Bonds6

About pentan-2-yl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

pentan-2-yl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 537172) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is pentan-2-yl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namepentan-2-yl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID537172
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Namepentan-2-yl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCC(C)OC(=O)C(NC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C12H20F3NO3/c1-5-6-8(4)19-10(17)9(7(2)3)16-11(18)12(13,14)15/h7-9H,5-6H2,1-4H3,(H,16,18)
InChIKeyDDZRPXJIYRAOLN-UHFFFAOYSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of pentan-2-yl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 537172) is pentan-2-yl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for pentan-2-yl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for pentan-2-yl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is CCCC(C)OC(=O)C(NC(=O)C(F)(F)F)C(C)C.
What is the InChIKey of pentan-2-yl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is DDZRPXJIYRAOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-5-6-8(4)19-10(17)9(7(2)3)16-11(18)12(13,14)15/h7-9H,5-6H2,1-4H3,(H,16,18).
What are the key properties of pentan-2-yl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
pentan-2-yl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 283.29 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 537172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).