4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-diene-1-carbaldehyde

C14H13F3O2 — CID 123562733

IUPAC4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=C(OC2=CCCC(C(F)(F)F)=C2)CC1
InChIInChI=1S/C14H13F3O2/c15-14(16,17)11-2-1-3-13(8-11)19-12-6-4-10(9-18)5-7-12/h3-4,6,8-9H,1-2,5,7H2
InChIKeyMNZZSCPDBQFETQ-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.97
Rot. Bonds3

About 4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-diene-1-carbaldehyde

4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 123562733) has the molecular formula C14H13F3O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is 4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-diene-1-carbaldehyde
PubChem CID123562733
Molecular FormulaC14H13F3O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Name4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=C(OC2=CCCC(C(F)(F)F)=C2)CC1
InChIInChI=1S/C14H13F3O2/c15-14(16,17)11-2-1-3-13(8-11)19-12-6-4-10(9-18)5-7-12/h3-4,6,8-9H,1-2,5,7H2
InChIKeyMNZZSCPDBQFETQ-UHFFFAOYSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-diene-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Fluoro-3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,3-diene-1-carbaldehyde
CID 89260782
4-(Difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde
CID 118065989
4-(Trifluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde
CID 129089936
4-(3,4-Difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde
CID 134549351
5-Fluoro-4,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
CID 140580492
5-Fluoro-3,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
CID 140580496
2-Methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde
CID 163550405
5-[(4-Fluorocyclohexa-1,5-dien-1-yl)oxymethyl]cyclohexa-1,3-diene-1-carbaldehyde
CID 163851269
2,6-Difluoro-3,4-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
CID 155885423
3-Fluoro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene-1-carbaldehyde
CID 162570031
4-Prop-2-enoxycyclohexa-1,3-diene-1-carbaldehyde
CID 89093143
4-(4-Methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde
CID 123170513

Frequently Asked Questions

What is the IUPAC name of 4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-diene-1-carbaldehyde (CID 123562733) is 4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-diene-1-carbaldehyde is O=CC1=CC=C(OC2=CCCC(C(F)(F)F)=C2)CC1.
What is the InChIKey of 4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is MNZZSCPDBQFETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O2/c15-14(16,17)11-2-1-3-13(8-11)19-12-6-4-10(9-18)5-7-12/h3-4,6,8-9H,1-2,5,7H2.
What are the key properties of 4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-diene-1-carbaldehyde?
4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 270.25 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 123562733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).