4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde

C8H7F3O2 — CID 129089936

IUPAC4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=C(OC(F)(F)F)CC1
InChIInChI=1S/C8H7F3O2/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1,3,5H,2,4H2
InChIKeyDPKRMNRATNDEGB-UHFFFAOYSA-N
MW192.14 g/mol
LogP2.33
Rot. Bonds2

About 4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde

4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 129089936) has the molecular formula C8H7F3O2 and a molecular weight of 192.14 g/mol. Its IUPAC name is 4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID129089936
Molecular FormulaC8H7F3O2
Molecular Weight192.14 g/mol
Exact Mass192.04
IUPAC Name4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=C(OC(F)(F)F)CC1
InChIInChI=1S/C8H7F3O2/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1,3,5H,2,4H2
InChIKeyDPKRMNRATNDEGB-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.14
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde (CID 129089936) is 4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde is O=CC1=CC=C(OC(F)(F)F)CC1.
What is the InChIKey of 4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is DPKRMNRATNDEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O2/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1,3,5H,2,4H2.
What are the key properties of 4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde?
4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 192.14 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 129089936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).