1-[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]ethyl prop-2-enoate

C22H18F7NO2 — CID 59157312

IUPAC1-[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)c1ccc(-c2ccc(/C(=N\C)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H18F7NO2/c1-4-18(31)32-13(2)14-5-7-15(8-6-14)16-9-11-17(12-10-16)19(30-3)20(23,24)21(25,26)22(27,28)29/h4-13H,1H2,2-3H3/b30-19+
InChIKeyAINWVNAFYJEAPB-NDZAJKAJSA-N
MW461.38 g/mol
LogP6.40
Rot. Bonds7

About 1-[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]ethyl prop-2-enoate

1-[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]ethyl prop-2-enoate (PubChem CID 59157312) has the molecular formula C22H18F7NO2 and a molecular weight of 461.38 g/mol. Its IUPAC name is 1-[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name1-[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]ethyl prop-2-enoate
PubChem CID59157312
Molecular FormulaC22H18F7NO2
Molecular Weight461.38 g/mol
Exact Mass461.12
IUPAC Name1-[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)c1ccc(-c2ccc(/C(=N\C)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H18F7NO2/c1-4-18(31)32-13(2)14-5-7-15(8-6-14)16-9-11-17(12-10-16)19(30-3)20(23,24)21(25,26)22(27,28)29/h4-13H,1H2,2-3H3/b30-19+
InChIKeyAINWVNAFYJEAPB-NDZAJKAJSA-N
XLogP6.40
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.38
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]ethyl prop-2-enoate?
The IUPAC name of 1-[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]ethyl prop-2-enoate (CID 59157312) is 1-[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 1-[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]ethyl prop-2-enoate?
The canonical SMILES for 1-[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]ethyl prop-2-enoate is C=CC(=O)OC(C)c1ccc(-c2ccc(/C(=N\C)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]ethyl prop-2-enoate?
The InChIKey is AINWVNAFYJEAPB-NDZAJKAJSA-N. The full InChI is InChI=1S/C22H18F7NO2/c1-4-18(31)32-13(2)14-5-7-15(8-6-14)16-9-11-17(12-10-16)19(30-3)20(23,24)21(25,26)22(27,28)29/h4-13H,1H2,2-3H3/b30-19+.
What are the key properties of 1-[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]ethyl prop-2-enoate?
1-[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]ethyl prop-2-enoate has a molecular weight of 461.38 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 59157312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).