[3-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate

C16H11F12NO3 — CID 152908096

IUPAC[3-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(C(N)(C(F)(F)F)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C16H11F12NO3/c1-6(2)10(30)32-9-4-7(11(29,13(17,18)19)14(20,21)22)3-8(5-9)12(31,15(23,24)25)16(26,27)28/h3-5,31H,1,29H2,2H3
InChIKeyUGQMQKGGWOXIAD-UHFFFAOYSA-N
MW493.24 g/mol
LogP4.76
Rot. Bonds4

About [3-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate

[3-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate (PubChem CID 152908096) has the molecular formula C16H11F12NO3 and a molecular weight of 493.24 g/mol. Its IUPAC name is [3-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate
PubChem CID152908096
Molecular FormulaC16H11F12NO3
Molecular Weight493.24 g/mol
Exact Mass493.05
IUPAC Name[3-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(C(N)(C(F)(F)F)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C16H11F12NO3/c1-6(2)10(30)32-9-4-7(11(29,13(17,18)19)14(20,21)22)3-8(5-9)12(31,15(23,24)25)16(26,27)28/h3-5,31H,1,29H2,2H3
InChIKeyUGQMQKGGWOXIAD-UHFFFAOYSA-N
XLogP4.76
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.24
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;methane
CID 158983898
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] propanoate
CID 90070113
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
[2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 88579230
[3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate
CID 90250869
1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;bis(2-methylprop-2-enoic acid)
CID 87392148
2,6-dimethyl-4-(2-methylprop-2-enoyloxy)benzenediazonium;2,2,2-trifluoroacetate
CID 135081810
[4-[[6-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane
CID 123721968
(3,5-ditert-butylphenyl) 3,3-dimethyl-2-methylidenebutanoate
CID 134438565
2-[3-(2-methylprop-2-enoyloxy)-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 135209308
(3,5-diethyl-4-hydroxyphenyl) 2-methylprop-2-enoate
CID 155661971
[3-(2-methylprop-2-enoyloxy)-5-[2-oxo-2-(trifluoromethylsulfanylamino)ethyl]phenyl] 2-methylprop-2-enoate
CID 146374443

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate (CID 152908096) is [3-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cc(C(N)(C(F)(F)F)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of [3-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate?
The InChIKey is UGQMQKGGWOXIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F12NO3/c1-6(2)10(30)32-9-4-7(11(29,13(17,18)19)14(20,21)22)3-8(5-9)12(31,15(23,24)25)16(26,27)28/h3-5,31H,1,29H2,2H3.
What are the key properties of [3-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate?
[3-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate has a molecular weight of 493.24 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 152908096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).