2-methoxy-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbaldehyde

C10H9F3O2 — CID 142176181

IUPAC2-methoxy-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbaldehyde
SMILESCOC1=C(C=O)C=CCC(C(F)(F)F)=C1
InChIInChI=1S/C10H9F3O2/c1-15-9-5-8(10(11,12)13)4-2-3-7(9)6-14/h2-3,5-6H,4H2,1H3
InChIKeySRCOOZAPUDUHIO-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.53
Rot. Bonds2

About 2-methoxy-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbaldehyde

2-methoxy-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbaldehyde (PubChem CID 142176181) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is 2-methoxy-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name2-methoxy-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbaldehyde
PubChem CID142176181
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name2-methoxy-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbaldehyde
SMILESCOC1=C(C=O)C=CCC(C(F)(F)F)=C1
InChIInChI=1S/C10H9F3O2/c1-15-9-5-8(10(11,12)13)4-2-3-7(9)6-14/h2-3,5-6H,4H2,1H3
InChIKeySRCOOZAPUDUHIO-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methoxy-4-(trifluoromethyl)cyclohepta-1,3,6-triene-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

(E)-4-fluoro-2-[(E)-1-methoxyprop-1-enyl]pent-2-enal
CID 88063959
6-(Difluoromethoxy)cyclohexa-1,5-diene-1-carbaldehyde
CID 89270344
2-Ethylidene-3-(trifluoromethoxy)pent-3-enal
CID 91474359
(E,2E)-2-(2-methoxyethylidene)-5-oxo-4-(trifluoromethyl)hex-3-enal
CID 123979399
3-[4-(Fluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxypropanal
CID 129295974
3-(2-Fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde
CID 130285568
(E,2E)-2-ethylidene-3-(trifluoromethoxy)pent-3-enal
CID 132125655
4-(3,4-Difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde
CID 134549351
(3Z)-6-methyl-2-methylidene-5-(4,4,4-trifluorobutoxy)hepta-3,5-dienal
CID 134549422
4-Fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde
CID 142735910
methyl (2E,5Z,7E)-3-methyl-7-(trifluoromethoxy)deca-2,5,7,9-tetraenoate
CID 143066031
4-(1-Ethoxyethenyl)-3-fluorocyclohepta-1,3,6-triene-1-carbaldehyde
CID 143545325

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbaldehyde?
The IUPAC name of 2-methoxy-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbaldehyde (CID 142176181) is 2-methoxy-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbaldehyde.
What is the SMILES notation for 2-methoxy-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbaldehyde?
The canonical SMILES for 2-methoxy-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbaldehyde is COC1=C(C=O)C=CCC(C(F)(F)F)=C1.
What is the InChIKey of 2-methoxy-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbaldehyde?
The InChIKey is SRCOOZAPUDUHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c1-15-9-5-8(10(11,12)13)4-2-3-7(9)6-14/h2-3,5-6H,4H2,1H3.
What are the key properties of 2-methoxy-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbaldehyde?
2-methoxy-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbaldehyde has a molecular weight of 218.17 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbaldehyde is sourced from PubChem (CID 142176181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).