2-(2-methylprop-2-enoylamino)ethyl 4-azido-2,3,5,6-tetrafluorobenzoate

C13H10F4N4O3 — CID 155383085

IUPAC2-(2-methylprop-2-enoylamino)ethyl 4-azido-2,3,5,6-tetrafluorobenzoate
SMILESC=C(C)C(=O)NCCOC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C13H10F4N4O3/c1-5(2)12(22)19-3-4-24-13(23)6-7(14)9(16)11(20-21-18)10(17)8(6)15/h1,3-4H2,2H3,(H,19,22)
InChIKeyJFNUMAKBKBOAHH-UHFFFAOYSA-N
MW346.24 g/mol
LogP3.03
Rot. Bonds6

About 2-(2-methylprop-2-enoylamino)ethyl 4-azido-2,3,5,6-tetrafluorobenzoate

2-(2-methylprop-2-enoylamino)ethyl 4-azido-2,3,5,6-tetrafluorobenzoate (PubChem CID 155383085) has the molecular formula C13H10F4N4O3 and a molecular weight of 346.24 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoylamino)ethyl 4-azido-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoylamino)ethyl 4-azido-2,3,5,6-tetrafluorobenzoate
PubChem CID155383085
Molecular FormulaC13H10F4N4O3
Molecular Weight346.24 g/mol
Exact Mass346.07
IUPAC Name2-(2-methylprop-2-enoylamino)ethyl 4-azido-2,3,5,6-tetrafluorobenzoate
SMILESC=C(C)C(=O)NCCOC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C13H10F4N4O3/c1-5(2)12(22)19-3-4-24-13(23)6-7(14)9(16)11(20-21-18)10(17)8(6)15/h1,3-4H2,2H3,(H,19,22)
InChIKeyJFNUMAKBKBOAHH-UHFFFAOYSA-N
XLogP3.03
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-azido-2,3,5,6-tetrafluoro-N-(5-methyl-4-oxohex-5-enyl)benzamide
CID 161278811
[2,2-bis[(4-azido-2,3,5,6-tetrafluorobenzoyl)oxymethyl]-3-methoxypropyl] 4-azido-2,3,5,6-tetrafluorobenzoate
CID 170651353
2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate
CID 90362502
4-azido-2,3,5,6-tetrafluoro-N-(trimethoxysilylmethyl)benzamide
CID 59753258
9-(4-azido-2,3,5,6-tetrafluorophenyl)nonyl 2-methylprop-2-enoate
CID 176671586
N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-methylprop-2-enamide
CID 166176636
(2,5-dioxopyrrol-1-yl)methyl 4-azido-2,3,5,6-tetrafluorobenzoate;2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate
CID 160587020
[4-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxycyclohexyl] 4-azido-2,3,5,6-tetrafluorobenzoate
CID 121370141
N-[2-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxyethyl]-2-methylprop-2-enamide
CID 155736106
4-azido-N-[3-(dimethylamino)propyl]-2,3,5,6-tetrafluorobenzamide
CID 101443600
2-amino-1-(4-azido-2,3,5,6-tetrafluorophenyl)propan-1-one
CID 175094225
[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxymethyl]propoxy]methyl]propyl] 4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoate
CID 162503508

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoylamino)ethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The IUPAC name of 2-(2-methylprop-2-enoylamino)ethyl 4-azido-2,3,5,6-tetrafluorobenzoate (CID 155383085) is 2-(2-methylprop-2-enoylamino)ethyl 4-azido-2,3,5,6-tetrafluorobenzoate.
What is the SMILES notation for 2-(2-methylprop-2-enoylamino)ethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The canonical SMILES for 2-(2-methylprop-2-enoylamino)ethyl 4-azido-2,3,5,6-tetrafluorobenzoate is C=C(C)C(=O)NCCOC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F.
What is the InChIKey of 2-(2-methylprop-2-enoylamino)ethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The InChIKey is JFNUMAKBKBOAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N4O3/c1-5(2)12(22)19-3-4-24-13(23)6-7(14)9(16)11(20-21-18)10(17)8(6)15/h1,3-4H2,2H3,(H,19,22).
What are the key properties of 2-(2-methylprop-2-enoylamino)ethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
2-(2-methylprop-2-enoylamino)ethyl 4-azido-2,3,5,6-tetrafluorobenzoate has a molecular weight of 346.24 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoylamino)ethyl 4-azido-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 155383085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).