1-[3,5-di(propan-2-yloxy)phenyl]-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carbonyl fluoride

C19H18F6O3 — CID 87295487

IUPAC1-[3,5-di(propan-2-yloxy)phenyl]-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carbonyl fluoride
SMILESCC(C)Oc1cc(OC(C)C)cc(C2(C(=O)F)C(F)=C(F)C(F)=C(F)C2F)c1
InChIInChI=1S/C19H18F6O3/c1-8(2)27-11-5-10(6-12(7-11)28-9(3)4)19(18(25)26)16(23)14(21)13(20)15(22)17(19)24/h5-9,16H,1-4H3
InChIKeyOOWFPLSYVMASHL-UHFFFAOYSA-N
MW408.34 g/mol
LogP5.65
Rot. Bonds6

About 1-[3,5-di(propan-2-yloxy)phenyl]-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carbonyl fluoride

1-[3,5-di(propan-2-yloxy)phenyl]-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carbonyl fluoride (PubChem CID 87295487) has the molecular formula C19H18F6O3 and a molecular weight of 408.34 g/mol. Its IUPAC name is 1-[3,5-di(propan-2-yloxy)phenyl]-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carbonyl fluoride.

Molecular Properties

Compound Name1-[3,5-di(propan-2-yloxy)phenyl]-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carbonyl fluoride
PubChem CID87295487
Molecular FormulaC19H18F6O3
Molecular Weight408.34 g/mol
Exact Mass408.12
IUPAC Name1-[3,5-di(propan-2-yloxy)phenyl]-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carbonyl fluoride
SMILESCC(C)Oc1cc(OC(C)C)cc(C2(C(=O)F)C(F)=C(F)C(F)=C(F)C2F)c1
InChIInChI=1S/C19H18F6O3/c1-8(2)27-11-5-10(6-12(7-11)28-9(3)4)19(18(25)26)16(23)14(21)13(20)15(22)17(19)24/h5-9,16H,1-4H3
InChIKeyOOWFPLSYVMASHL-UHFFFAOYSA-N
XLogP5.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.34
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-di(propan-2-yloxy)phenyl]-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carbonyl fluoride?
The IUPAC name of 1-[3,5-di(propan-2-yloxy)phenyl]-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carbonyl fluoride (CID 87295487) is 1-[3,5-di(propan-2-yloxy)phenyl]-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carbonyl fluoride.
What is the SMILES notation for 1-[3,5-di(propan-2-yloxy)phenyl]-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carbonyl fluoride?
The canonical SMILES for 1-[3,5-di(propan-2-yloxy)phenyl]-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carbonyl fluoride is CC(C)Oc1cc(OC(C)C)cc(C2(C(=O)F)C(F)=C(F)C(F)=C(F)C2F)c1.
What is the InChIKey of 1-[3,5-di(propan-2-yloxy)phenyl]-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carbonyl fluoride?
The InChIKey is OOWFPLSYVMASHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6O3/c1-8(2)27-11-5-10(6-12(7-11)28-9(3)4)19(18(25)26)16(23)14(21)13(20)15(22)17(19)24/h5-9,16H,1-4H3.
What are the key properties of 1-[3,5-di(propan-2-yloxy)phenyl]-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carbonyl fluoride?
1-[3,5-di(propan-2-yloxy)phenyl]-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carbonyl fluoride has a molecular weight of 408.34 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-di(propan-2-yloxy)phenyl]-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-carbonyl fluoride is sourced from PubChem (CID 87295487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).