2,2,3,3,3-pentafluoropropyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate

C11H13F8NO3 — CID 91695196

IUPAC2,2,3,3,3-pentafluoropropyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCC(C)C(NC(=O)C(F)(F)F)C(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F8NO3/c1-3-5(2)6(20-8(22)10(14,15)16)7(21)23-4-9(12,13)11(17,18)19/h5-6H,3-4H2,1-2H3,(H,20,22)
InChIKeyVFODLROYLQBXDL-UHFFFAOYSA-N
MW359.21 g/mol
LogP2.82
Rot. Bonds6

About 2,2,3,3,3-pentafluoropropyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate

2,2,3,3,3-pentafluoropropyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 91695196) has the molecular formula C11H13F8NO3 and a molecular weight of 359.21 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID91695196
Molecular FormulaC11H13F8NO3
Molecular Weight359.21 g/mol
Exact Mass359.08
IUPAC Name2,2,3,3,3-pentafluoropropyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCC(C)C(NC(=O)C(F)(F)F)C(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F8NO3/c1-3-5(2)6(20-8(22)10(14,15)16)7(21)23-4-9(12,13)11(17,18)19/h5-6H,3-4H2,1-2H3,(H,20,22)
InChIKeyVFODLROYLQBXDL-UHFFFAOYSA-N
XLogP2.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Methyl N-(trifluoroacetyl)-L-leucinate
CID 14389998
Ethyl 2-acetamido-4-methylpentanoate
CID 322674
l-Isoleucine, N-trifluoroacetyl-
CID 328217
Ctk4C4913
CID 10656890
ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 14949280
(2,2,2-trifluoroacetyl)-L-isoleucine
CID 61137932
N-trifluoroacetyl-l-isoleucine lauryl ester
CID 129631703
(S)-Ethyl 2-acetamido-4-methylpentanoate
CID 1549286
AC-Ile-ome
CID 7021425
l-Valine, n-heptafluorobutyryl-, propyl ester
CID 622604
Isoleucine, N-(heptafluorobutyryl) propyl ester
CID 6421031
l-Alanine, N-(heptafluorobutyryl)-, butyl ester
CID 6425702

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 91695196) is 2,2,3,3,3-pentafluoropropyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is CCC(C)C(NC(=O)C(F)(F)F)C(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is VFODLROYLQBXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F8NO3/c1-3-5(2)6(20-8(22)10(14,15)16)7(21)23-4-9(12,13)11(17,18)19/h5-6H,3-4H2,1-2H3,(H,20,22).
What are the key properties of 2,2,3,3,3-pentafluoropropyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
2,2,3,3,3-pentafluoropropyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 359.21 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 91695196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).