methyl 4,4-dimethyl-5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate

C14H14F5NO3 — CID 135076722

IUPACmethyl 4,4-dimethyl-5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate
SMILESCOC(=O)CCC(C)(C)C(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H14F5NO3/c1-14(2,5-4-6(21)23-3)13(22)20-12-10(18)8(16)7(15)9(17)11(12)19/h4-5H2,1-3H3,(H,20,22)
InChIKeyNKLCFJWQUDHGMV-UHFFFAOYSA-N
MW339.26 g/mol
LogP3.30
Rot. Bonds5

About methyl 4,4-dimethyl-5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate

methyl 4,4-dimethyl-5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate (PubChem CID 135076722) has the molecular formula C14H14F5NO3 and a molecular weight of 339.26 g/mol. Its IUPAC name is methyl 4,4-dimethyl-5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate.

Molecular Properties

Compound Namemethyl 4,4-dimethyl-5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate
PubChem CID135076722
Molecular FormulaC14H14F5NO3
Molecular Weight339.26 g/mol
Exact Mass339.09
IUPAC Namemethyl 4,4-dimethyl-5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate
SMILESCOC(=O)CCC(C)(C)C(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H14F5NO3/c1-14(2,5-4-6(21)23-3)13(22)20-12-10(18)8(16)7(15)9(17)11(12)19/h4-5H2,1-3H3,(H,20,22)
InChIKeyNKLCFJWQUDHGMV-UHFFFAOYSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dimethyl-5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate?
The IUPAC name of methyl 4,4-dimethyl-5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate (CID 135076722) is methyl 4,4-dimethyl-5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate.
What is the SMILES notation for methyl 4,4-dimethyl-5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate?
The canonical SMILES for methyl 4,4-dimethyl-5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate is COC(=O)CCC(C)(C)C(=O)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of methyl 4,4-dimethyl-5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate?
The InChIKey is NKLCFJWQUDHGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F5NO3/c1-14(2,5-4-6(21)23-3)13(22)20-12-10(18)8(16)7(15)9(17)11(12)19/h4-5H2,1-3H3,(H,20,22).
What are the key properties of methyl 4,4-dimethyl-5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate?
methyl 4,4-dimethyl-5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate has a molecular weight of 339.26 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethyl-5-oxo-5-(2,3,4,5,6-pentafluoroanilino)pentanoate is sourced from PubChem (CID 135076722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).