2-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde

C9H9F3O2 — CID 163550405

IUPAC2-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1=C(C=O)CCC(C(F)(F)F)=C1
InChIInChI=1S/C9H9F3O2/c1-14-8-4-7(9(10,11)12)3-2-6(8)5-13/h4-5H,2-3H2,1H3
InChIKeyFIOSXHLWZDHPBI-UHFFFAOYSA-N
MW206.16 g/mol
LogP2.37
Rot. Bonds2

About 2-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde

2-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 163550405) has the molecular formula C9H9F3O2 and a molecular weight of 206.16 g/mol. Its IUPAC name is 2-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name2-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID163550405
Molecular FormulaC9H9F3O2
Molecular Weight206.16 g/mol
Exact Mass206.06
IUPAC Name2-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1=C(C=O)CCC(C(F)(F)F)=C1
InChIInChI=1S/C9H9F3O2/c1-14-8-4-7(9(10,11)12)3-2-6(8)5-13/h4-5H,2-3H2,1H3
InChIKeyFIOSXHLWZDHPBI-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-Trifluoro-1-(2-methoxycyclohexen-1-en-1-yl)ethanone
CID 129840784
4-[5-(Trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-diene-1-carbaldehyde
CID 123562733
5-Fluoro-3,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
CID 140580496
2-Methoxy-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbaldehyde
CID 142176181
4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene-1-carbaldehyde
CID 143772976
1-[3-(2-Fluoroethoxy)cyclohexa-1,3-dien-1-yl]ethanone
CID 167054977
(4E,6E)-2,2-difluoro-5,7-dimethoxy-3-methylideneocta-4,6-dienal
CID 142184664
2-(3-Fluoro-4-methoxy-6-methylcyclohepta-1,3,5-trien-1-yl)acetaldehyde
CID 143713023
2,6-Dimethoxy-4-methylcyclohexa-1,3-diene-1-carbaldehyde
CID 89275415
4-Methyl-2-prop-2-enoxycyclohexa-1,3-diene-1-carbaldehyde
CID 90806246
3,5-Dimethoxy-4-methylcyclohexa-1,3-diene-1-carbaldehyde
CID 148606203
3-Methoxycyclohexa-1,3-diene-1-carbaldehyde
CID 173685141

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 2-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde (CID 163550405) is 2-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 2-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 2-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde is COC1=C(C=O)CCC(C(F)(F)F)=C1.
What is the InChIKey of 2-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is FIOSXHLWZDHPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O2/c1-14-8-4-7(9(10,11)12)3-2-6(8)5-13/h4-5H,2-3H2,1H3.
What are the key properties of 2-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde?
2-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 206.16 g/mol, XLogP of 2.37, 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)cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 163550405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).