4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-enal

C12H11F3O2 — CID 170482691

IUPAC4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-enal
SMILESCOc1cc(C=CCC=O)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F3O2/c1-17-11-7-9(4-2-3-5-16)6-10(8-11)12(13,14)15/h2,4-8H,3H2,1H3
InChIKeyZYFUZAGNFAFPCF-UHFFFAOYSA-N
MW244.21 g/mol
LogP3.32
Rot. Bonds4

About 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-enal

4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-enal (PubChem CID 170482691) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-enal.

Molecular Properties

Compound Name4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-enal
PubChem CID170482691
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-enal
SMILESCOc1cc(C=CCC=O)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F3O2/c1-17-11-7-9(4-2-3-5-16)6-10(8-11)12(13,14)15/h2,4-8H,3H2,1H3
InChIKeyZYFUZAGNFAFPCF-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 53.32
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-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-enal?
The IUPAC name of 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-enal (CID 170482691) is 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-enal.
What is the SMILES notation for 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-enal?
The canonical SMILES for 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-enal is COc1cc(C=CCC=O)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-enal?
The InChIKey is ZYFUZAGNFAFPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-17-11-7-9(4-2-3-5-16)6-10(8-11)12(13,14)15/h2,4-8H,3H2,1H3.
What are the key properties of 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-enal?
4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-enal has a molecular weight of 244.21 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-enal is sourced from PubChem (CID 170482691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).