3-methyl-4-(trifluoromethoxy)benzaldehyde

C9H7F3O2 — CID 88929764

IUPAC3-methyl-4-(trifluoromethoxy)benzaldehyde
SMILESCc1cc(C=O)ccc1OC(F)(F)F
InChIInChI=1S/C9H7F3O2/c1-6-4-7(5-13)2-3-8(6)14-9(10,11)12/h2-5H,1H3
InChIKeyPDQMHULNQIYRTB-UHFFFAOYSA-N
MW204.15 g/mol
LogP2.71
Rot. Bonds2

About 3-methyl-4-(trifluoromethoxy)benzaldehyde

3-methyl-4-(trifluoromethoxy)benzaldehyde (PubChem CID 88929764) has the molecular formula C9H7F3O2 and a molecular weight of 204.15 g/mol. Its IUPAC name is 3-methyl-4-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name3-methyl-4-(trifluoromethoxy)benzaldehyde
PubChem CID88929764
Molecular FormulaC9H7F3O2
Molecular Weight204.15 g/mol
Exact Mass204.04
IUPAC Name3-methyl-4-(trifluoromethoxy)benzaldehyde
SMILESCc1cc(C=O)ccc1OC(F)(F)F
InChIInChI=1S/C9H7F3O2/c1-6-4-7(5-13)2-3-8(6)14-9(10,11)12/h2-5H,1H3
InChIKeyPDQMHULNQIYRTB-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 52.71
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-(3,4-dimethylphenyl)-4-(trifluoromethoxy)benzaldehyde
CID 172879620
3-propan-2-yloxy-4-(trifluoromethoxy)benzaldehyde
CID 164893527
2-(trifluoromethoxy)terephthalaldehyde
CID 170999220
4-bromo-3-(trifluoromethoxy)benzaldehyde
CID 23497475
4-acetyl-3-(trifluoromethoxy)benzaldehyde
CID 170909674
ethyl 2-(4-formyl-2-methylphenoxy)-2-methylpropanoate
CID 18448413
2-(4-formyl-2-methylphenoxy)-3,3-dimethylbutanoic acid
CID 87980759
4-chloro-2-methyl-1-(trifluoromethoxy)benzene;ethane
CID 143548597
5-(trifluoromethoxy)naphthalene-2-carbaldehyde
CID 118841494
4-(3,5-dimethoxyphenoxy)-3-methylbenzaldehyde
CID 62122305
3,4-bis[(2-methylpropan-2-yl)oxy]benzaldehyde
CID 129155644
3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde
CID 102755549

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 3-methyl-4-(trifluoromethoxy)benzaldehyde (CID 88929764) is 3-methyl-4-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 3-methyl-4-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 3-methyl-4-(trifluoromethoxy)benzaldehyde is Cc1cc(C=O)ccc1OC(F)(F)F.
What is the InChIKey of 3-methyl-4-(trifluoromethoxy)benzaldehyde?
The InChIKey is PDQMHULNQIYRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2/c1-6-4-7(5-13)2-3-8(6)14-9(10,11)12/h2-5H,1H3.
What are the key properties of 3-methyl-4-(trifluoromethoxy)benzaldehyde?
3-methyl-4-(trifluoromethoxy)benzaldehyde has a molecular weight of 204.15 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 88929764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).