4-methyl-3-(trifluoromethoxy)cyclohexa-1,5-diene-1-carbaldehyde

C9H9F3O2 — CID 138734373

IUPAC4-methyl-3-(trifluoromethoxy)cyclohexa-1,5-diene-1-carbaldehyde
SMILESCC1C=CC(C=O)=CC1OC(F)(F)F
InChIInChI=1S/C9H9F3O2/c1-6-2-3-7(5-13)4-8(6)14-9(10,11)12/h2-6,8H,1H3
InChIKeyMKWCMJCMCMGXNH-UHFFFAOYSA-N
MW206.16 g/mol
LogP2.22
Rot. Bonds2

About 4-methyl-3-(trifluoromethoxy)cyclohexa-1,5-diene-1-carbaldehyde

4-methyl-3-(trifluoromethoxy)cyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 138734373) has the molecular formula C9H9F3O2 and a molecular weight of 206.16 g/mol. Its IUPAC name is 4-methyl-3-(trifluoromethoxy)cyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-methyl-3-(trifluoromethoxy)cyclohexa-1,5-diene-1-carbaldehyde
PubChem CID138734373
Molecular FormulaC9H9F3O2
Molecular Weight206.16 g/mol
Exact Mass206.06
IUPAC Name4-methyl-3-(trifluoromethoxy)cyclohexa-1,5-diene-1-carbaldehyde
SMILESCC1C=CC(C=O)=CC1OC(F)(F)F
InChIInChI=1S/C9H9F3O2/c1-6-2-3-7(5-13)4-8(6)14-9(10,11)12/h2-6,8H,1H3
InChIKeyMKWCMJCMCMGXNH-UHFFFAOYSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 52.22
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-methyl-3-(trifluoromethoxy)cyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 4-methyl-3-(trifluoromethoxy)cyclohexa-1,5-diene-1-carbaldehyde (CID 138734373) is 4-methyl-3-(trifluoromethoxy)cyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 4-methyl-3-(trifluoromethoxy)cyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 4-methyl-3-(trifluoromethoxy)cyclohexa-1,5-diene-1-carbaldehyde is CC1C=CC(C=O)=CC1OC(F)(F)F.
What is the InChIKey of 4-methyl-3-(trifluoromethoxy)cyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is MKWCMJCMCMGXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O2/c1-6-2-3-7(5-13)4-8(6)14-9(10,11)12/h2-6,8H,1H3.
What are the key properties of 4-methyl-3-(trifluoromethoxy)cyclohexa-1,5-diene-1-carbaldehyde?
4-methyl-3-(trifluoromethoxy)cyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 206.16 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(trifluoromethoxy)cyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 138734373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).