6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde

C8H6F4O — CID 19995591

IUPAC6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1C=CC=CC1(F)C(F)(F)F
InChIInChI=1S/C8H6F4O/c9-7(8(10,11)12)4-2-1-3-6(7)5-13/h1-6H
InChIKeyHANDOLCQOBWYJI-UHFFFAOYSA-N
MW194.13 g/mol
LogP2.20
Rot. Bonds1

About 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde

6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 19995591) has the molecular formula C8H6F4O and a molecular weight of 194.13 g/mol. Its IUPAC name is 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde
PubChem CID19995591
Molecular FormulaC8H6F4O
Molecular Weight194.13 g/mol
Exact Mass194.04
IUPAC Name6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1C=CC=CC1(F)C(F)(F)F
InChIInChI=1S/C8H6F4O/c9-7(8(10,11)12)4-2-1-3-6(7)5-13/h1-6H
InChIKeyHANDOLCQOBWYJI-UHFFFAOYSA-N
XLogP2.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.13
LogP ≤ 52.20
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 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde (CID 19995591) is 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde is O=CC1C=CC=CC1(F)C(F)(F)F.
What is the InChIKey of 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is HANDOLCQOBWYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4O/c9-7(8(10,11)12)4-2-1-3-6(7)5-13/h1-6H.
What are the key properties of 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde?
6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 194.13 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 19995591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).