1-fluoro-2-[4-propoxy-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]benzene

C16H16F4O2 — CID 67798417

IUPAC1-fluoro-2-[4-propoxy-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]benzene
SMILESCCCOC1(OC(F)(F)F)C=CC(c2ccccc2F)C=C1
InChIInChI=1S/C16H16F4O2/c1-2-11-21-15(22-16(18,19)20)9-7-12(8-10-15)13-5-3-4-6-14(13)17/h3-10,12H,2,11H2,1H3
InChIKeyHJHZHRMBZHHEED-UHFFFAOYSA-N
MW316.29 g/mol
LogP4.69
Rot. Bonds5

About 1-fluoro-2-[4-propoxy-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]benzene

1-fluoro-2-[4-propoxy-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]benzene (PubChem CID 67798417) has the molecular formula C16H16F4O2 and a molecular weight of 316.29 g/mol. Its IUPAC name is 1-fluoro-2-[4-propoxy-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]benzene.

Molecular Properties

Compound Name1-fluoro-2-[4-propoxy-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]benzene
PubChem CID67798417
Molecular FormulaC16H16F4O2
Molecular Weight316.29 g/mol
Exact Mass316.11
IUPAC Name1-fluoro-2-[4-propoxy-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]benzene
SMILESCCCOC1(OC(F)(F)F)C=CC(c2ccccc2F)C=C1
InChIInChI=1S/C16H16F4O2/c1-2-11-21-15(22-16(18,19)20)9-7-12(8-10-15)13-5-3-4-6-14(13)17/h3-10,12H,2,11H2,1H3
InChIKeyHJHZHRMBZHHEED-UHFFFAOYSA-N
XLogP4.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[4-propoxy-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]benzene?
The IUPAC name of 1-fluoro-2-[4-propoxy-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]benzene (CID 67798417) is 1-fluoro-2-[4-propoxy-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]benzene.
What is the SMILES notation for 1-fluoro-2-[4-propoxy-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]benzene?
The canonical SMILES for 1-fluoro-2-[4-propoxy-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]benzene is CCCOC1(OC(F)(F)F)C=CC(c2ccccc2F)C=C1.
What is the InChIKey of 1-fluoro-2-[4-propoxy-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]benzene?
The InChIKey is HJHZHRMBZHHEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4O2/c1-2-11-21-15(22-16(18,19)20)9-7-12(8-10-15)13-5-3-4-6-14(13)17/h3-10,12H,2,11H2,1H3.
What are the key properties of 1-fluoro-2-[4-propoxy-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]benzene?
1-fluoro-2-[4-propoxy-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]benzene has a molecular weight of 316.29 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[4-propoxy-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]benzene is sourced from PubChem (CID 67798417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).