2-methyl-4-(trifluoromethyl)benzaldehyde

C9H7F3O — CID 23340632

IUPAC2-methyl-4-(trifluoromethyl)benzaldehyde
SMILESCc1cc(C(F)(F)F)ccc1C=O
InChIInChI=1S/C9H7F3O/c1-6-4-8(9(10,11)12)3-2-7(6)5-13/h2-5H,1H3
InChIKeyKOTSMKHJROJDLP-UHFFFAOYSA-N
MW188.15 g/mol
LogP2.83
Rot. Bonds1

About 2-methyl-4-(trifluoromethyl)benzaldehyde

2-methyl-4-(trifluoromethyl)benzaldehyde (PubChem CID 23340632) has the molecular formula C9H7F3O and a molecular weight of 188.15 g/mol. Its IUPAC name is 2-methyl-4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-methyl-4-(trifluoromethyl)benzaldehyde
PubChem CID23340632
Molecular FormulaC9H7F3O
Molecular Weight188.15 g/mol
Exact Mass188.04
IUPAC Name2-methyl-4-(trifluoromethyl)benzaldehyde
SMILESCc1cc(C(F)(F)F)ccc1C=O
InChIInChI=1S/C9H7F3O/c1-6-4-8(9(10,11)12)3-2-7(6)5-13/h2-5H,1H3
InChIKeyKOTSMKHJROJDLP-UHFFFAOYSA-N
XLogP2.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.15
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(trifluoromethyl)phthalaldehyde
CID 23496648
3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enal
CID 169459481
4-chloro-2-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde
CID 102755539
2-(2,4-dimethylphenyl)-5-(trifluoromethyl)benzaldehyde
CID 172649093
2,3-dimethyl-5-(trifluoromethyl)benzaldehyde
CID 162568295
[2-formyl-4-(trifluoromethyl)phenyl]boronic acid
CID 53216333
4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylbenzaldehyde
CID 89189371
4-fluoro-2-methylbenzaldehyde
CID 2783217
[2-formyl-4-(trifluoromethyl)phenyl]oxidanium
CID 147170716
2-iodo-5-(trifluoromethyl)benzaldehyde
CID 71650906
3-methyl-6-(trifluoromethyl)quinoxaline-2-carbaldehyde
CID 87324786
3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde
CID 102755549

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-methyl-4-(trifluoromethyl)benzaldehyde (CID 23340632) is 2-methyl-4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-methyl-4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-methyl-4-(trifluoromethyl)benzaldehyde is Cc1cc(C(F)(F)F)ccc1C=O.
What is the InChIKey of 2-methyl-4-(trifluoromethyl)benzaldehyde?
The InChIKey is KOTSMKHJROJDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O/c1-6-4-8(9(10,11)12)3-2-7(6)5-13/h2-5H,1H3.
What are the key properties of 2-methyl-4-(trifluoromethyl)benzaldehyde?
2-methyl-4-(trifluoromethyl)benzaldehyde has a molecular weight of 188.15 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 23340632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).