3-(4-fluoro-2,3-dimethylphenyl)propanal

C11H13FO — CID 88680004

IUPAC3-(4-fluoro-2,3-dimethylphenyl)propanal
SMILESCc1c(F)ccc(CCC=O)c1C
InChIInChI=1S/C11H13FO/c1-8-9(2)11(12)6-5-10(8)4-3-7-13/h5-7H,3-4H2,1-2H3
InChIKeyXXTOTNSPPRBOSC-UHFFFAOYSA-N
MW180.22 g/mol
LogP2.57
Rot. Bonds3

About 3-(4-fluoro-2,3-dimethylphenyl)propanal

3-(4-fluoro-2,3-dimethylphenyl)propanal (PubChem CID 88680004) has the molecular formula C11H13FO and a molecular weight of 180.22 g/mol. Its IUPAC name is 3-(4-fluoro-2,3-dimethylphenyl)propanal.

Molecular Properties

Compound Name3-(4-fluoro-2,3-dimethylphenyl)propanal
PubChem CID88680004
Molecular FormulaC11H13FO
Molecular Weight180.22 g/mol
Exact Mass180.10
IUPAC Name3-(4-fluoro-2,3-dimethylphenyl)propanal
SMILESCc1c(F)ccc(CCC=O)c1C
InChIInChI=1S/C11H13FO/c1-8-9(2)11(12)6-5-10(8)4-3-7-13/h5-7H,3-4H2,1-2H3
InChIKeyXXTOTNSPPRBOSC-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2,3-dimethylphenyl)propanal?
The IUPAC name of 3-(4-fluoro-2,3-dimethylphenyl)propanal (CID 88680004) is 3-(4-fluoro-2,3-dimethylphenyl)propanal.
What is the SMILES notation for 3-(4-fluoro-2,3-dimethylphenyl)propanal?
The canonical SMILES for 3-(4-fluoro-2,3-dimethylphenyl)propanal is Cc1c(F)ccc(CCC=O)c1C.
What is the InChIKey of 3-(4-fluoro-2,3-dimethylphenyl)propanal?
The InChIKey is XXTOTNSPPRBOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO/c1-8-9(2)11(12)6-5-10(8)4-3-7-13/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-(4-fluoro-2,3-dimethylphenyl)propanal?
3-(4-fluoro-2,3-dimethylphenyl)propanal has a molecular weight of 180.22 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2,3-dimethylphenyl)propanal is sourced from PubChem (CID 88680004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).