3-[3-methoxy-4-(trifluoromethyl)phenyl]propanal

C11H11F3O2 — CID 134621964

IUPAC3-[3-methoxy-4-(trifluoromethyl)phenyl]propanal
SMILESCOc1cc(CCC=O)ccc1C(F)(F)F
InChIInChI=1S/C11H11F3O2/c1-16-10-7-8(3-2-6-15)4-5-9(10)11(12,13)14/h4-7H,2-3H2,1H3
InChIKeyBIKBKLSEIOAJOU-UHFFFAOYSA-N
MW232.20 g/mol
LogP2.85
Rot. Bonds4

About 3-[3-methoxy-4-(trifluoromethyl)phenyl]propanal

3-[3-methoxy-4-(trifluoromethyl)phenyl]propanal (PubChem CID 134621964) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is 3-[3-methoxy-4-(trifluoromethyl)phenyl]propanal.

Molecular Properties

Compound Name3-[3-methoxy-4-(trifluoromethyl)phenyl]propanal
PubChem CID134621964
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Name3-[3-methoxy-4-(trifluoromethyl)phenyl]propanal
SMILESCOc1cc(CCC=O)ccc1C(F)(F)F
InChIInChI=1S/C11H11F3O2/c1-16-10-7-8(3-2-6-15)4-5-9(10)11(12,13)14/h4-7H,2-3H2,1H3
InChIKeyBIKBKLSEIOAJOU-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 52.85
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

4-hexyl-2-methoxy-1-(trifluoromethyl)benzene
CID 90733301
1-[3-methoxy-4-(trifluoromethyl)phenyl]-N-methylmethanamine;hydrochloride
CID 155970638
3-[4-iodo-3-(trifluoromethyl)phenyl]propanal
CID 134638258
2-methoxy-4-(2-methylbutyl)-1-(trifluoromethyl)benzene
CID 177016098
5-(4-fluoro-3-methoxyphenyl)pentanal
CID 147282830
1-methoxy-2-[3-methoxy-4-(trifluoromethyl)phenyl]ethanamine
CID 71236310
2-(3-fluoro-4-methoxyphenyl)acetaldehyde
CID 62796139
1,5-bis[4-methoxy-3-(trifluoromethyl)phenyl]pentan-3-one
CID 151393915
4-tert-butyl-2-methoxy-1-(trifluoromethyl)benzene
CID 70832667
2-methoxy-4-[(3S)-3-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]pentyl]phenol
CID 147848254
3-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanal
CID 134622006
4-(3-chloro-4-methoxyphenyl)butanal
CID 96658047

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(trifluoromethyl)phenyl]propanal?
The IUPAC name of 3-[3-methoxy-4-(trifluoromethyl)phenyl]propanal (CID 134621964) is 3-[3-methoxy-4-(trifluoromethyl)phenyl]propanal.
What is the SMILES notation for 3-[3-methoxy-4-(trifluoromethyl)phenyl]propanal?
The canonical SMILES for 3-[3-methoxy-4-(trifluoromethyl)phenyl]propanal is COc1cc(CCC=O)ccc1C(F)(F)F.
What is the InChIKey of 3-[3-methoxy-4-(trifluoromethyl)phenyl]propanal?
The InChIKey is BIKBKLSEIOAJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2/c1-16-10-7-8(3-2-6-15)4-5-9(10)11(12,13)14/h4-7H,2-3H2,1H3.
What are the key properties of 3-[3-methoxy-4-(trifluoromethyl)phenyl]propanal?
3-[3-methoxy-4-(trifluoromethyl)phenyl]propanal has a molecular weight of 232.20 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(trifluoromethyl)phenyl]propanal is sourced from PubChem (CID 134621964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).