3-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde

C16H13F3O2 — CID 122476121

IUPAC3-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde
SMILESCc1cc(C=O)cc(Cc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C16H13F3O2/c1-11-6-13(9-14(7-11)10-20)8-12-2-4-15(5-3-12)21-16(17,18)19/h2-7,9-10H,8H2,1H3
InChIKeySGBFDSSXMZONSG-UHFFFAOYSA-N
MW294.27 g/mol
LogP4.30
Rot. Bonds4

About 3-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde

3-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde (PubChem CID 122476121) has the molecular formula C16H13F3O2 and a molecular weight of 294.27 g/mol. Its IUPAC name is 3-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde.

Molecular Properties

Compound Name3-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde
PubChem CID122476121
Molecular FormulaC16H13F3O2
Molecular Weight294.27 g/mol
Exact Mass294.09
IUPAC Name3-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde
SMILESCc1cc(C=O)cc(Cc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C16H13F3O2/c1-11-6-13(9-14(7-11)10-20)8-12-2-4-15(5-3-12)21-16(17,18)19/h2-7,9-10H,8H2,1H3
InChIKeySGBFDSSXMZONSG-UHFFFAOYSA-N
XLogP4.30
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 ≤ 54.30
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

3-methyl-5-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 122475705
3-methyl-5-(3,3,3-trifluoropropyl)benzaldehyde
CID 118581115
N-methylethanamine;4-(trifluoromethoxy)benzaldehyde
CID 171100197
3-[[4-(trifluoromethoxy)phenoxy]methyl]benzaldehyde
CID 91655985
3-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-methylbenzaldehyde
CID 122475736
3-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanylmethyl]benzaldehyde
CID 152717830
3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzaldehyde
CID 118811729
3-(2-hydroxyethyl)-5-(trifluoromethoxy)benzaldehyde
CID 164915264
3-benzyl-5-methylbenzaldehyde;(3-formyl-5-methylphenyl)boronic acid
CID 159498877
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
1,4-bis[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzene
CID 23625072
1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carbaldehyde
CID 62727818

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde?
The IUPAC name of 3-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde (CID 122476121) is 3-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde.
What is the SMILES notation for 3-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde?
The canonical SMILES for 3-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde is Cc1cc(C=O)cc(Cc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 3-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde?
The InChIKey is SGBFDSSXMZONSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2/c1-11-6-13(9-14(7-11)10-20)8-12-2-4-15(5-3-12)21-16(17,18)19/h2-7,9-10H,8H2,1H3.
What are the key properties of 3-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde?
3-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde has a molecular weight of 294.27 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde is sourced from PubChem (CID 122476121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).