(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 3-[(4-ethenylphenyl)methyl-methylamino]-2,2-difluoropropanoate

C27H31F6NO4 — CID 118901908

IUPAC(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 3-[(4-ethenylphenyl)methyl-methylamino]-2,2-difluoropropanoate
SMILESC=Cc1ccc(CN(C)CC(F)(F)C(=O)OC23CC4CC(C2)C2(OCC(F)(F)C(F)(F)CO2)C(C4)C3)cc1
InChIInChI=1S/C27H31F6NO4/c1-3-17-4-6-18(7-5-17)13-34(2)14-24(28,29)22(35)38-23-10-19-8-20(11-23)27(21(9-19)12-23)36-15-25(30,31)26(32,33)16-37-27/h3-7,19-21H,1,8-16H2,2H3
InChIKeyICYBCSFXBCPPCU-UHFFFAOYSA-N
MW547.54 g/mol
LogP5.53
Rot. Bonds7

About (5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 3-[(4-ethenylphenyl)methyl-methylamino]-2,2-difluoropropanoate

(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 3-[(4-ethenylphenyl)methyl-methylamino]-2,2-difluoropropanoate (PubChem CID 118901908) has the molecular formula C27H31F6NO4 and a molecular weight of 547.54 g/mol. Its IUPAC name is (5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 3-[(4-ethenylphenyl)methyl-methylamino]-2,2-difluoropropanoate.

Molecular Properties

Compound Name(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 3-[(4-ethenylphenyl)methyl-methylamino]-2,2-difluoropropanoate
PubChem CID118901908
Molecular FormulaC27H31F6NO4
Molecular Weight547.54 g/mol
Exact Mass547.22
IUPAC Name(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 3-[(4-ethenylphenyl)methyl-methylamino]-2,2-difluoropropanoate
SMILESC=Cc1ccc(CN(C)CC(F)(F)C(=O)OC23CC4CC(C2)C2(OCC(F)(F)C(F)(F)CO2)C(C4)C3)cc1
InChIInChI=1S/C27H31F6NO4/c1-3-17-4-6-18(7-5-17)13-34(2)14-24(28,29)22(35)38-23-10-19-8-20(11-23)27(21(9-19)12-23)36-15-25(30,31)26(32,33)16-37-27/h3-7,19-21H,1,8-16H2,2H3
InChIKeyICYBCSFXBCPPCU-UHFFFAOYSA-N
XLogP5.53
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 3-[(4-ethenylphenyl)methyl-methylamino]-2,2-difluoropropanoate?
The IUPAC name of (5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 3-[(4-ethenylphenyl)methyl-methylamino]-2,2-difluoropropanoate (CID 118901908) is (5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 3-[(4-ethenylphenyl)methyl-methylamino]-2,2-difluoropropanoate.
What is the SMILES notation for (5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 3-[(4-ethenylphenyl)methyl-methylamino]-2,2-difluoropropanoate?
The canonical SMILES for (5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 3-[(4-ethenylphenyl)methyl-methylamino]-2,2-difluoropropanoate is C=Cc1ccc(CN(C)CC(F)(F)C(=O)OC23CC4CC(C2)C2(OCC(F)(F)C(F)(F)CO2)C(C4)C3)cc1.
What is the InChIKey of (5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 3-[(4-ethenylphenyl)methyl-methylamino]-2,2-difluoropropanoate?
The InChIKey is ICYBCSFXBCPPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6NO4/c1-3-17-4-6-18(7-5-17)13-34(2)14-24(28,29)22(35)38-23-10-19-8-20(11-23)27(21(9-19)12-23)36-15-25(30,31)26(32,33)16-37-27/h3-7,19-21H,1,8-16H2,2H3.
What are the key properties of (5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 3-[(4-ethenylphenyl)methyl-methylamino]-2,2-difluoropropanoate?
(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 3-[(4-ethenylphenyl)methyl-methylamino]-2,2-difluoropropanoate has a molecular weight of 547.54 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 3-[(4-ethenylphenyl)methyl-methylamino]-2,2-difluoropropanoate is sourced from PubChem (CID 118901908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).