3-methyl-5-(3,3,3-trifluoropropyl)benzaldehyde

C11H11F3O — CID 118581115

IUPAC3-methyl-5-(3,3,3-trifluoropropyl)benzaldehyde
SMILESCc1cc(C=O)cc(CCC(F)(F)F)c1
InChIInChI=1S/C11H11F3O/c1-8-4-9(2-3-11(12,13)14)6-10(5-8)7-15/h4-7H,2-3H2,1H3
InChIKeyLVHQVBJPAKTKSF-UHFFFAOYSA-N
MW216.20 g/mol
LogP3.30
Rot. Bonds3

About 3-methyl-5-(3,3,3-trifluoropropyl)benzaldehyde

3-methyl-5-(3,3,3-trifluoropropyl)benzaldehyde (PubChem CID 118581115) has the molecular formula C11H11F3O and a molecular weight of 216.20 g/mol. Its IUPAC name is 3-methyl-5-(3,3,3-trifluoropropyl)benzaldehyde.

Molecular Properties

Compound Name3-methyl-5-(3,3,3-trifluoropropyl)benzaldehyde
PubChem CID118581115
Molecular FormulaC11H11F3O
Molecular Weight216.20 g/mol
Exact Mass216.08
IUPAC Name3-methyl-5-(3,3,3-trifluoropropyl)benzaldehyde
SMILESCc1cc(C=O)cc(CCC(F)(F)F)c1
InChIInChI=1S/C11H11F3O/c1-8-4-9(2-3-11(12,13)14)6-10(5-8)7-15/h4-7H,2-3H2,1H3
InChIKeyLVHQVBJPAKTKSF-UHFFFAOYSA-N
XLogP3.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 53.30
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

Benzaldehyde
CID 240
4-Methylbenzaldehyde
CID 7725
alpha-Hexylcinnamaldehyde
CID 1550884
2-Methylbenzaldehyde
CID 10722
4-Ethylbenzaldehyde
CID 20861
Cuminaldehyde
CID 326
2,4,6-Trimethylbenzaldehyde
CID 10254
3-Methylbenzaldehyde
CID 12105
2,4-Dimethylbenzaldehyde
CID 61814
3,4-Dimethylbenzaldehyde
CID 22278
Hexyl cinnamic aldehyde
CID 1715135
4-tert-Butylbenzaldehyde
CID 70324

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3,3,3-trifluoropropyl)benzaldehyde?
The IUPAC name of 3-methyl-5-(3,3,3-trifluoropropyl)benzaldehyde (CID 118581115) is 3-methyl-5-(3,3,3-trifluoropropyl)benzaldehyde.
What is the SMILES notation for 3-methyl-5-(3,3,3-trifluoropropyl)benzaldehyde?
The canonical SMILES for 3-methyl-5-(3,3,3-trifluoropropyl)benzaldehyde is Cc1cc(C=O)cc(CCC(F)(F)F)c1.
What is the InChIKey of 3-methyl-5-(3,3,3-trifluoropropyl)benzaldehyde?
The InChIKey is LVHQVBJPAKTKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O/c1-8-4-9(2-3-11(12,13)14)6-10(5-8)7-15/h4-7H,2-3H2,1H3.
What are the key properties of 3-methyl-5-(3,3,3-trifluoropropyl)benzaldehyde?
3-methyl-5-(3,3,3-trifluoropropyl)benzaldehyde has a molecular weight of 216.20 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3,3,3-trifluoropropyl)benzaldehyde is sourced from PubChem (CID 118581115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).