4-[3-(trifluoromethyl)phenoxy]butanal

C11H11F3O2 — CID 175942247

IUPAC4-[3-(trifluoromethyl)phenoxy]butanal
SMILESO=CCCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H11F3O2/c12-11(13,14)9-4-3-5-10(8-9)16-7-2-1-6-15/h3-6,8H,1-2,7H2
InChIKeyLBFYRZCVIZQLEA-UHFFFAOYSA-N
MW232.20 g/mol
LogP3.06
Rot. Bonds5

About 4-[3-(trifluoromethyl)phenoxy]butanal

4-[3-(trifluoromethyl)phenoxy]butanal (PubChem CID 175942247) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)phenoxy]butanal.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)phenoxy]butanal
PubChem CID175942247
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Name4-[3-(trifluoromethyl)phenoxy]butanal
SMILESO=CCCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H11F3O2/c12-11(13,14)9-4-3-5-10(8-9)16-7-2-1-6-15/h3-6,8H,1-2,7H2
InChIKeyLBFYRZCVIZQLEA-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-(trifluoromethyl)phenoxy]butanal 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

1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
3-[3-(trifluoromethyl)phenoxy]propan-1-ol
CID 67274409
1-ethoxy-4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]benzene
CID 2283088
3-[2-[3-(trifluoromethyl)phenoxy]ethoxy]aniline
CID 43366096
1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene
CID 58044614
3-[3-(trifluoromethyl)phenoxy]propanamide
CID 55207241
5-[[3-(trifluoromethyl)phenyl]methoxy]pentanal
CID 88661890
1-(3-propan-2-ylsulfanylpropoxy)-3-(trifluoromethyl)benzene
CID 71429774
2,2-dimethyl-5-[3-(trifluoromethyl)phenoxy]pentan-1-amine
CID 65256118
N',N'-dimethyl-N-[3-[3-(trifluoromethyl)phenoxy]propyl]ethane-1,2-diamine
CID 2966014
N-benzyl-4-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 18176646
N-[2-[3-(trifluoromethyl)phenoxy]ethyl]aniline
CID 62597659

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)phenoxy]butanal?
The IUPAC name of 4-[3-(trifluoromethyl)phenoxy]butanal (CID 175942247) is 4-[3-(trifluoromethyl)phenoxy]butanal.
What is the SMILES notation for 4-[3-(trifluoromethyl)phenoxy]butanal?
The canonical SMILES for 4-[3-(trifluoromethyl)phenoxy]butanal is O=CCCCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-(trifluoromethyl)phenoxy]butanal?
The InChIKey is LBFYRZCVIZQLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2/c12-11(13,14)9-4-3-5-10(8-9)16-7-2-1-6-15/h3-6,8H,1-2,7H2.
What are the key properties of 4-[3-(trifluoromethyl)phenoxy]butanal?
4-[3-(trifluoromethyl)phenoxy]butanal has a molecular weight of 232.20 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)phenoxy]butanal is sourced from PubChem (CID 175942247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).