[3-(2-methylprop-2-enoylamino)-4-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]boronic acid

C15H11BF11NO4 — CID 139621621

IUPAC[3-(2-methylprop-2-enoylamino)-4-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]boronic acid
SMILESC=C(C)C(=O)Nc1cc(B(O)O)ccc1C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H11BF11NO4/c1-6(2)10(29)28-9-5-7(16(30)31)3-4-8(9)11(17,13(20,21)22)32-15(26,27)12(18,19)14(23,24)25/h3-5,30-31H,1H2,2H3,(H,28,29)
InChIKeySSBHTLJSLOQLII-UHFFFAOYSA-N
MW489.05 g/mol
LogP3.37
Rot. Bonds7

About [3-(2-methylprop-2-enoylamino)-4-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]boronic acid

[3-(2-methylprop-2-enoylamino)-4-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]boronic acid (PubChem CID 139621621) has the molecular formula C15H11BF11NO4 and a molecular weight of 489.05 g/mol. Its IUPAC name is [3-(2-methylprop-2-enoylamino)-4-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-(2-methylprop-2-enoylamino)-4-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]boronic acid
PubChem CID139621621
Molecular FormulaC15H11BF11NO4
Molecular Weight489.05 g/mol
Exact Mass489.06
IUPAC Name[3-(2-methylprop-2-enoylamino)-4-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]boronic acid
SMILESC=C(C)C(=O)Nc1cc(B(O)O)ccc1C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H11BF11NO4/c1-6(2)10(29)28-9-5-7(16(30)31)3-4-8(9)11(17,13(20,21)22)32-15(26,27)12(18,19)14(23,24)25/h3-5,30-31H,1H2,2H3,(H,28,29)
InChIKeySSBHTLJSLOQLII-UHFFFAOYSA-N
XLogP3.37
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.05
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(2-methylprop-2-enoylamino)-2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid
CID 139621603
[3-(2-methylprop-2-enoylamino)-2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid
CID 139621637
[5-(2-methylprop-2-enoylamino)-2,4-bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]boronic acid
CID 139621761
[3-[(2-aminoacetyl)amino]-2,6-bis[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid
CID 139672685
[2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-(2-methylprop-2-enoylamino)phenyl]boronic acid
CID 139658887
N-(5-hydroxy-2-methoxyphenyl)-2-methylprop-2-enamide
CID 139949996
[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
CID 68785692
3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid
CID 170783845
2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 143016974
N-(2,4-dimethoxyphenyl)-2-methylprop-2-enamide
CID 101065891
N-(2-ethylphenyl)-2-methylprop-2-enamide
CID 54544779
N-[2,4-dicyano-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
CID 16756279

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylprop-2-enoylamino)-4-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]boronic acid?
The IUPAC name of [3-(2-methylprop-2-enoylamino)-4-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]boronic acid (CID 139621621) is [3-(2-methylprop-2-enoylamino)-4-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]boronic acid.
What is the SMILES notation for [3-(2-methylprop-2-enoylamino)-4-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]boronic acid?
The canonical SMILES for [3-(2-methylprop-2-enoylamino)-4-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]boronic acid is C=C(C)C(=O)Nc1cc(B(O)O)ccc1C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3-(2-methylprop-2-enoylamino)-4-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]boronic acid?
The InChIKey is SSBHTLJSLOQLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BF11NO4/c1-6(2)10(29)28-9-5-7(16(30)31)3-4-8(9)11(17,13(20,21)22)32-15(26,27)12(18,19)14(23,24)25/h3-5,30-31H,1H2,2H3,(H,28,29).
What are the key properties of [3-(2-methylprop-2-enoylamino)-4-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]boronic acid?
[3-(2-methylprop-2-enoylamino)-4-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]boronic acid has a molecular weight of 489.05 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylprop-2-enoylamino)-4-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]phenyl]boronic acid is sourced from PubChem (CID 139621621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).