2-fluoro-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carbaldehyde

C8H6F4O — CID 88558594

IUPAC2-fluoro-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carbaldehyde
SMILESO=CC1=C(F)C(C(F)(F)F)CC=C1
InChIInChI=1S/C8H6F4O/c9-7-5(4-13)2-1-3-6(7)8(10,11)12/h1-2,4,6H,3H2
InChIKeyRIXXHVFLGGIUFC-UHFFFAOYSA-N
MW194.13 g/mol
LogP2.55
Rot. Bonds1

About 2-fluoro-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carbaldehyde

2-fluoro-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 88558594) has the molecular formula C8H6F4O and a molecular weight of 194.13 g/mol. Its IUPAC name is 2-fluoro-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name2-fluoro-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carbaldehyde
PubChem CID88558594
Molecular FormulaC8H6F4O
Molecular Weight194.13 g/mol
Exact Mass194.04
IUPAC Name2-fluoro-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carbaldehyde
SMILESO=CC1=C(F)C(C(F)(F)F)CC=C1
InChIInChI=1S/C8H6F4O/c9-7-5(4-13)2-1-3-6(7)8(10,11)12/h1-2,4,6H,3H2
InChIKeyRIXXHVFLGGIUFC-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
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 2-fluoro-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 2-fluoro-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carbaldehyde (CID 88558594) is 2-fluoro-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 2-fluoro-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 2-fluoro-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carbaldehyde is O=CC1=C(F)C(C(F)(F)F)CC=C1.
What is the InChIKey of 2-fluoro-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is RIXXHVFLGGIUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4O/c9-7-5(4-13)2-1-3-6(7)8(10,11)12/h1-2,4,6H,3H2.
What are the key properties of 2-fluoro-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carbaldehyde?
2-fluoro-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 194.13 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 88558594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).