3-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzaldehyde

C16H13F3O2 — CID 115955486

IUPAC3-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzaldehyde
SMILESCc1cccc(C=O)c1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3O2/c1-11-4-2-6-13(9-20)15(11)21-10-12-5-3-7-14(8-12)16(17,18)19/h2-9H,10H2,1H3
InChIKeyPXKRLKCSSVGPIT-UHFFFAOYSA-N
MW294.27 g/mol
LogP4.41
Rot. Bonds4

About 3-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzaldehyde

3-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzaldehyde (PubChem CID 115955486) has the molecular formula C16H13F3O2 and a molecular weight of 294.27 g/mol. Its IUPAC name is 3-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name3-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzaldehyde
PubChem CID115955486
Molecular FormulaC16H13F3O2
Molecular Weight294.27 g/mol
Exact Mass294.09
IUPAC Name3-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzaldehyde
SMILESCc1cccc(C=O)c1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3O2/c1-11-4-2-6-13(9-20)15(11)21-10-12-5-3-7-14(8-12)16(17,18)19/h2-9H,10H2,1H3
InChIKeyPXKRLKCSSVGPIT-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 54.41
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

2-[(3,5-dimethylphenyl)methoxy]-3-methylbenzaldehyde
CID 112610948
2-hydroxy-3-methylbenzaldehyde;3-methyl-2-phenylmethoxybenzaldehyde
CID 158370416
2-methyl-6-[[3-(trifluoromethyl)phenyl]methoxy]aniline
CID 43437992
6-methyl-3-[[3-(trifluoromethyl)phenyl]methoxy]pyridine-2-carbaldehyde
CID 78929099
5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzaldehyde
CID 112620538
3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde
CID 116616054
3-fluoro-2-[(3-fluorophenyl)methoxy]benzaldehyde
CID 112611552
5-[4-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 58007781
3-fluoro-2-[[3-(trifluoromethoxy)phenyl]methoxy]benzaldehyde
CID 122475316
1-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 112788880
1-ethyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627169
2-[(4-bromothiophen-2-yl)methoxy]-3-methylbenzaldehyde
CID 112610932

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzaldehyde?
The IUPAC name of 3-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzaldehyde (CID 115955486) is 3-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzaldehyde.
What is the SMILES notation for 3-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzaldehyde?
The canonical SMILES for 3-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzaldehyde is Cc1cccc(C=O)c1OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzaldehyde?
The InChIKey is PXKRLKCSSVGPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2/c1-11-4-2-6-13(9-20)15(11)21-10-12-5-3-7-14(8-12)16(17,18)19/h2-9H,10H2,1H3.
What are the key properties of 3-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzaldehyde?
3-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzaldehyde has a molecular weight of 294.27 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzaldehyde is sourced from PubChem (CID 115955486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).