(5E)-2-(2,2,3,3,3-pentafluoropropoxy)-5-(1-phenylpropylidene)cyclohexa-1,3-diene

C18H16F5O- — CID 140804211

IUPAC(5E)-2-(2,2,3,3,3-pentafluoropropoxy)-5-(1-phenylpropylidene)cyclohexa-1,3-diene
SMILESCC/C(=C1\C=CC(OCC(F)(F)C(F)(F)F)=C[CH-]1)c1ccccc1
InChIInChI=1S/C18H16F5O/c1-2-16(13-6-4-3-5-7-13)14-8-10-15(11-9-14)24-12-17(19,20)18(21,22)23/h3-11H,2,12H2,1H3/q-1
InChIKeyGBADDVMSWJUJTQ-UHFFFAOYSA-N
MW343.32 g/mol
LogP5.72
Rot. Bonds5

About (5E)-2-(2,2,3,3,3-pentafluoropropoxy)-5-(1-phenylpropylidene)cyclohexa-1,3-diene

(5E)-2-(2,2,3,3,3-pentafluoropropoxy)-5-(1-phenylpropylidene)cyclohexa-1,3-diene (PubChem CID 140804211) has the molecular formula C18H16F5O- and a molecular weight of 343.32 g/mol. Its IUPAC name is (5E)-2-(2,2,3,3,3-pentafluoropropoxy)-5-(1-phenylpropylidene)cyclohexa-1,3-diene.

Molecular Properties

Compound Name(5E)-2-(2,2,3,3,3-pentafluoropropoxy)-5-(1-phenylpropylidene)cyclohexa-1,3-diene
PubChem CID140804211
Molecular FormulaC18H16F5O-
Molecular Weight343.32 g/mol
Exact Mass343.11
IUPAC Name(5E)-2-(2,2,3,3,3-pentafluoropropoxy)-5-(1-phenylpropylidene)cyclohexa-1,3-diene
SMILESCC/C(=C1\C=CC(OCC(F)(F)C(F)(F)F)=C[CH-]1)c1ccccc1
InChIInChI=1S/C18H16F5O/c1-2-16(13-6-4-3-5-7-13)14-8-10-15(11-9-14)24-12-17(19,20)18(21,22)23/h3-11H,2,12H2,1H3/q-1
InChIKeyGBADDVMSWJUJTQ-UHFFFAOYSA-N
XLogP5.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.32
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-(2,2,3,3,3-pentafluoropropoxy)-5-(1-phenylpropylidene)cyclohexa-1,3-diene?
The IUPAC name of (5E)-2-(2,2,3,3,3-pentafluoropropoxy)-5-(1-phenylpropylidene)cyclohexa-1,3-diene (CID 140804211) is (5E)-2-(2,2,3,3,3-pentafluoropropoxy)-5-(1-phenylpropylidene)cyclohexa-1,3-diene.
What is the SMILES notation for (5E)-2-(2,2,3,3,3-pentafluoropropoxy)-5-(1-phenylpropylidene)cyclohexa-1,3-diene?
The canonical SMILES for (5E)-2-(2,2,3,3,3-pentafluoropropoxy)-5-(1-phenylpropylidene)cyclohexa-1,3-diene is CC/C(=C1\C=CC(OCC(F)(F)C(F)(F)F)=C[CH-]1)c1ccccc1.
What is the InChIKey of (5E)-2-(2,2,3,3,3-pentafluoropropoxy)-5-(1-phenylpropylidene)cyclohexa-1,3-diene?
The InChIKey is GBADDVMSWJUJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5O/c1-2-16(13-6-4-3-5-7-13)14-8-10-15(11-9-14)24-12-17(19,20)18(21,22)23/h3-11H,2,12H2,1H3/q-1.
What are the key properties of (5E)-2-(2,2,3,3,3-pentafluoropropoxy)-5-(1-phenylpropylidene)cyclohexa-1,3-diene?
(5E)-2-(2,2,3,3,3-pentafluoropropoxy)-5-(1-phenylpropylidene)cyclohexa-1,3-diene has a molecular weight of 343.32 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(2,2,3,3,3-pentafluoropropoxy)-5-(1-phenylpropylidene)cyclohexa-1,3-diene is sourced from PubChem (CID 140804211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).