1-[(E)-2-ethoxy-1,3,3,3-tetrafluoroprop-1-enyl]-2,2,3,3,5,5,6,6-octafluoro-4-(trifluoromethyl)piperazine

C10H5F15N2O — CID 146542041

IUPAC1-[(E)-2-ethoxy-1,3,3,3-tetrafluoroprop-1-enyl]-2,2,3,3,5,5,6,6-octafluoro-4-(trifluoromethyl)piperazine
SMILESCCO/C(=C(/F)N1C(F)(F)C(F)(F)N(C(F)(F)F)C(F)(F)C1(F)F)C(F)(F)F
InChIInChI=1S/C10H5F15N2O/c1-2-28-3(5(12,13)14)4(11)26-6(15,16)8(19,20)27(10(23,24)25)9(21,22)7(26,17)18/h2H2,1H3/b4-3-
InChIKeyZYPVPTUEDGVSBG-ARJAWSKDSA-N
MW454.13 g/mol
LogP5.23
Rot. Bonds3

About 1-[(E)-2-ethoxy-1,3,3,3-tetrafluoroprop-1-enyl]-2,2,3,3,5,5,6,6-octafluoro-4-(trifluoromethyl)piperazine

1-[(E)-2-ethoxy-1,3,3,3-tetrafluoroprop-1-enyl]-2,2,3,3,5,5,6,6-octafluoro-4-(trifluoromethyl)piperazine (PubChem CID 146542041) has the molecular formula C10H5F15N2O and a molecular weight of 454.13 g/mol. Its IUPAC name is 1-[(E)-2-ethoxy-1,3,3,3-tetrafluoroprop-1-enyl]-2,2,3,3,5,5,6,6-octafluoro-4-(trifluoromethyl)piperazine.

Molecular Properties

Compound Name1-[(E)-2-ethoxy-1,3,3,3-tetrafluoroprop-1-enyl]-2,2,3,3,5,5,6,6-octafluoro-4-(trifluoromethyl)piperazine
PubChem CID146542041
Molecular FormulaC10H5F15N2O
Molecular Weight454.13 g/mol
Exact Mass454.02
IUPAC Name1-[(E)-2-ethoxy-1,3,3,3-tetrafluoroprop-1-enyl]-2,2,3,3,5,5,6,6-octafluoro-4-(trifluoromethyl)piperazine
SMILESCCO/C(=C(/F)N1C(F)(F)C(F)(F)N(C(F)(F)F)C(F)(F)C1(F)F)C(F)(F)F
InChIInChI=1S/C10H5F15N2O/c1-2-28-3(5(12,13)14)4(11)26-6(15,16)8(19,20)27(10(23,24)25)9(21,22)7(26,17)18/h2H2,1H3/b4-3-
InChIKeyZYPVPTUEDGVSBG-ARJAWSKDSA-N
XLogP5.23
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.13
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-ethoxy-1,3,3,3-tetrafluoroprop-1-enyl]morpholine
CID 145002198
3-ethoxy-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene
CID 19761951
1-O-ethyl 2-O-methyl 3,3-difluoro-2-(trifluoromethyl)aziridine-1,2-dicarboxylate
CID 533796
2-[2,2,3,3,5,5,6,6,7,7-decafluoro-4-(trifluoromethyl)-1,4-diazepan-1-yl]-2,2-difluoroacetyl fluoride
CID 91695023
ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate
CID 88628841
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
3,4-diethoxyhexa-2,4-diene
CID 141009141
ethyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;2,2,2-trifluoroacetic acid
CID 166604463
ethyl N-methylcarbamate;2,2,2-trifluoroacetic acid
CID 172727391
ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate
CID 150072714
ethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate
CID 46222834
ethyl 5-amino-4,4-difluoro-5-oxopentanoate
CID 86647023

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-ethoxy-1,3,3,3-tetrafluoroprop-1-enyl]-2,2,3,3,5,5,6,6-octafluoro-4-(trifluoromethyl)piperazine?
The IUPAC name of 1-[(E)-2-ethoxy-1,3,3,3-tetrafluoroprop-1-enyl]-2,2,3,3,5,5,6,6-octafluoro-4-(trifluoromethyl)piperazine (CID 146542041) is 1-[(E)-2-ethoxy-1,3,3,3-tetrafluoroprop-1-enyl]-2,2,3,3,5,5,6,6-octafluoro-4-(trifluoromethyl)piperazine.
What is the SMILES notation for 1-[(E)-2-ethoxy-1,3,3,3-tetrafluoroprop-1-enyl]-2,2,3,3,5,5,6,6-octafluoro-4-(trifluoromethyl)piperazine?
The canonical SMILES for 1-[(E)-2-ethoxy-1,3,3,3-tetrafluoroprop-1-enyl]-2,2,3,3,5,5,6,6-octafluoro-4-(trifluoromethyl)piperazine is CCO/C(=C(/F)N1C(F)(F)C(F)(F)N(C(F)(F)F)C(F)(F)C1(F)F)C(F)(F)F.
What is the InChIKey of 1-[(E)-2-ethoxy-1,3,3,3-tetrafluoroprop-1-enyl]-2,2,3,3,5,5,6,6-octafluoro-4-(trifluoromethyl)piperazine?
The InChIKey is ZYPVPTUEDGVSBG-ARJAWSKDSA-N. The full InChI is InChI=1S/C10H5F15N2O/c1-2-28-3(5(12,13)14)4(11)26-6(15,16)8(19,20)27(10(23,24)25)9(21,22)7(26,17)18/h2H2,1H3/b4-3-.
What are the key properties of 1-[(E)-2-ethoxy-1,3,3,3-tetrafluoroprop-1-enyl]-2,2,3,3,5,5,6,6-octafluoro-4-(trifluoromethyl)piperazine?
1-[(E)-2-ethoxy-1,3,3,3-tetrafluoroprop-1-enyl]-2,2,3,3,5,5,6,6-octafluoro-4-(trifluoromethyl)piperazine has a molecular weight of 454.13 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-ethoxy-1,3,3,3-tetrafluoroprop-1-enyl]-2,2,3,3,5,5,6,6-octafluoro-4-(trifluoromethyl)piperazine is sourced from PubChem (CID 146542041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).