[2-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate

C19H9F11O2 — CID 56978663

IUPAC[2-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)Oc1ccc(C(F)(F)F)cc1-c1ccccc1C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H9F11O2/c1-9(20)15(31)32-14-7-6-10(17(22,23)24)8-12(14)11-4-2-3-5-13(11)16(21,18(25,26)27)19(28,29)30/h2-8H,1H2
InChIKeyRPPQQQDJSPANDS-UHFFFAOYSA-N
MW478.26 g/mol
LogP7.05
Rot. Bonds4

About [2-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate

[2-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate (PubChem CID 56978663) has the molecular formula C19H9F11O2 and a molecular weight of 478.26 g/mol. Its IUPAC name is [2-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name[2-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate
PubChem CID56978663
Molecular FormulaC19H9F11O2
Molecular Weight478.26 g/mol
Exact Mass478.04
IUPAC Name[2-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)Oc1ccc(C(F)(F)F)cc1-c1ccccc1C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H9F11O2/c1-9(20)15(31)32-14-7-6-10(17(22,23)24)8-12(14)11-4-2-3-5-13(11)16(21,18(25,26)27)19(28,29)30/h2-8H,1H2
InChIKeyRPPQQQDJSPANDS-UHFFFAOYSA-N
XLogP7.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.26
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate?
The IUPAC name of [2-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate (CID 56978663) is [2-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate.
What is the SMILES notation for [2-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate?
The canonical SMILES for [2-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate is C=C(F)C(=O)Oc1ccc(C(F)(F)F)cc1-c1ccccc1C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate?
The InChIKey is RPPQQQDJSPANDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F11O2/c1-9(20)15(31)32-14-7-6-10(17(22,23)24)8-12(14)11-4-2-3-5-13(11)16(21,18(25,26)27)19(28,29)30/h2-8H,1H2.
What are the key properties of [2-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate?
[2-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate has a molecular weight of 478.26 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate is sourced from PubChem (CID 56978663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).