3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]butanal

C13H15F3O3 — CID 117442086

IUPAC3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]butanal
SMILESCOc1cc(C(C)CC=O)c(C(F)(F)F)cc1OC
InChIInChI=1S/C13H15F3O3/c1-8(4-5-17)9-6-11(18-2)12(19-3)7-10(9)13(14,15)16/h5-8H,4H2,1-3H3
InChIKeyGJYGXAYVDYDZKU-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.42
Rot. Bonds5

About 3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]butanal

3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]butanal (PubChem CID 117442086) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]butanal.

Molecular Properties

Compound Name3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]butanal
PubChem CID117442086
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Name3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]butanal
SMILESCOc1cc(C(C)CC=O)c(C(F)(F)F)cc1OC
InChIInChI=1S/C13H15F3O3/c1-8(4-5-17)9-6-11(18-2)12(19-3)7-10(9)13(14,15)16/h5-8H,4H2,1-3H3
InChIKeyGJYGXAYVDYDZKU-UHFFFAOYSA-N
XLogP3.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal
CID 117398999
2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]propanoic acid
CID 117445688
3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal
CID 117318153
3-[4-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328539
3-(4-fluoro-2-methoxy-5-methylphenyl)butanal
CID 117300280
3-(5-bromo-4-methoxy-2-methylphenyl)butanal
CID 117430347
3-(2,4-dimethoxyphenyl)butanal
CID 83834095
3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
3-(2-fluoro-5-hydroxy-4-methoxyphenyl)butanal
CID 117302867
3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal
CID 117353378
3-(5-chloro-2-methoxyphenyl)butanal
CID 83835315
3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal
CID 117389143

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]butanal?
The IUPAC name of 3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]butanal (CID 117442086) is 3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]butanal.
What is the SMILES notation for 3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]butanal?
The canonical SMILES for 3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]butanal is COc1cc(C(C)CC=O)c(C(F)(F)F)cc1OC.
What is the InChIKey of 3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]butanal?
The InChIKey is GJYGXAYVDYDZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-8(4-5-17)9-6-11(18-2)12(19-3)7-10(9)13(14,15)16/h5-8H,4H2,1-3H3.
What are the key properties of 3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]butanal?
3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]butanal has a molecular weight of 276.25 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]butanal is sourced from PubChem (CID 117442086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).