5,6,6-trifluorocyclohexa-2,4-diene-1-carbaldehyde

C7H5F3O — CID 150683511

IUPAC5,6,6-trifluorocyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1C=CC=C(F)C1(F)F
InChIInChI=1S/C7H5F3O/c8-6-3-1-2-5(4-11)7(6,9)10/h1-5H
InChIKeyJIJHYCAJKCSISB-UHFFFAOYSA-N
MW162.11 g/mol
LogP1.86
Rot. Bonds1

About 5,6,6-trifluorocyclohexa-2,4-diene-1-carbaldehyde

5,6,6-trifluorocyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 150683511) has the molecular formula C7H5F3O and a molecular weight of 162.11 g/mol. Its IUPAC name is 5,6,6-trifluorocyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name5,6,6-trifluorocyclohexa-2,4-diene-1-carbaldehyde
PubChem CID150683511
Molecular FormulaC7H5F3O
Molecular Weight162.11 g/mol
Exact Mass162.03
IUPAC Name5,6,6-trifluorocyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1C=CC=C(F)C1(F)F
InChIInChI=1S/C7H5F3O/c8-6-3-1-2-5(4-11)7(6,9)10/h1-5H
InChIKeyJIJHYCAJKCSISB-UHFFFAOYSA-N
XLogP1.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.11
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6,6-trifluorocyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 5,6,6-trifluorocyclohexa-2,4-diene-1-carbaldehyde (CID 150683511) is 5,6,6-trifluorocyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 5,6,6-trifluorocyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 5,6,6-trifluorocyclohexa-2,4-diene-1-carbaldehyde is O=CC1C=CC=C(F)C1(F)F.
What is the InChIKey of 5,6,6-trifluorocyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is JIJHYCAJKCSISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O/c8-6-3-1-2-5(4-11)7(6,9)10/h1-5H.
What are the key properties of 5,6,6-trifluorocyclohexa-2,4-diene-1-carbaldehyde?
5,6,6-trifluorocyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 162.11 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,6-trifluorocyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 150683511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).