3-[(3,4,5-trifluoro-2-methylphenyl)methoxy]benzaldehyde

C15H11F3O2 — CID 144776054

IUPAC3-[(3,4,5-trifluoro-2-methylphenyl)methoxy]benzaldehyde
SMILESCc1c(COc2cccc(C=O)c2)cc(F)c(F)c1F
InChIInChI=1S/C15H11F3O2/c1-9-11(6-13(16)15(18)14(9)17)8-20-12-4-2-3-10(5-12)7-19/h2-7H,8H2,1H3
InChIKeyNPSOOQHILBAXBF-UHFFFAOYSA-N
MW280.25 g/mol
LogP3.80
Rot. Bonds4

About 3-[(3,4,5-trifluoro-2-methylphenyl)methoxy]benzaldehyde

3-[(3,4,5-trifluoro-2-methylphenyl)methoxy]benzaldehyde (PubChem CID 144776054) has the molecular formula C15H11F3O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is 3-[(3,4,5-trifluoro-2-methylphenyl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-[(3,4,5-trifluoro-2-methylphenyl)methoxy]benzaldehyde
PubChem CID144776054
Molecular FormulaC15H11F3O2
Molecular Weight280.25 g/mol
Exact Mass280.07
IUPAC Name3-[(3,4,5-trifluoro-2-methylphenyl)methoxy]benzaldehyde
SMILESCc1c(COc2cccc(C=O)c2)cc(F)c(F)c1F
InChIInChI=1S/C15H11F3O2/c1-9-11(6-13(16)15(18)14(9)17)8-20-12-4-2-3-10(5-12)7-19/h2-7H,8H2,1H3
InChIKeyNPSOOQHILBAXBF-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[(5-chloro-2-fluorophenyl)methoxy]benzaldehyde
CID 102974979
4-fluoro-3-[(3-formylphenoxy)methyl]benzohydrazide
CID 107458163
3-fluoro-4-[(3-formylphenoxy)methyl]benzonitrile
CID 24708023
3-[[2-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 141490494
3-(fluoromethoxy)benzaldehyde
CID 22718686
4-methylbenzaldehyde;3-[(4-methylphenyl)methoxy]benzaldehyde
CID 161145970
3-[(2-bromo-4-chlorophenyl)methoxy]benzaldehyde
CID 126674158
3-[(2-methylquinolin-4-yl)methoxy]benzaldehyde
CID 78994185
3-[(2-bromo-4,5-dimethoxyphenyl)methoxy]benzaldehyde
CID 9368529
3-[(3-fluorophenoxy)methyl]-4-methoxybenzaldehyde
CID 3503454
3-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 14972990
3-(3-oxopropoxy)benzaldehyde
CID 63040628

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4,5-trifluoro-2-methylphenyl)methoxy]benzaldehyde?
The IUPAC name of 3-[(3,4,5-trifluoro-2-methylphenyl)methoxy]benzaldehyde (CID 144776054) is 3-[(3,4,5-trifluoro-2-methylphenyl)methoxy]benzaldehyde.
What is the SMILES notation for 3-[(3,4,5-trifluoro-2-methylphenyl)methoxy]benzaldehyde?
The canonical SMILES for 3-[(3,4,5-trifluoro-2-methylphenyl)methoxy]benzaldehyde is Cc1c(COc2cccc(C=O)c2)cc(F)c(F)c1F.
What is the InChIKey of 3-[(3,4,5-trifluoro-2-methylphenyl)methoxy]benzaldehyde?
The InChIKey is NPSOOQHILBAXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O2/c1-9-11(6-13(16)15(18)14(9)17)8-20-12-4-2-3-10(5-12)7-19/h2-7H,8H2,1H3.
What are the key properties of 3-[(3,4,5-trifluoro-2-methylphenyl)methoxy]benzaldehyde?
3-[(3,4,5-trifluoro-2-methylphenyl)methoxy]benzaldehyde has a molecular weight of 280.25 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4,5-trifluoro-2-methylphenyl)methoxy]benzaldehyde is sourced from PubChem (CID 144776054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).