3-(3-fluoro-N-methylanilino)propanal

C10H12FNO — CID 63041284

IUPAC3-(3-fluoro-N-methylanilino)propanal
SMILESCN(CCC=O)c1cccc(F)c1
InChIInChI=1S/C10H12FNO/c1-12(6-3-7-13)10-5-2-4-9(11)8-10/h2,4-5,7-8H,3,6H2,1H3
InChIKeyHAEHRGNQLBDBPR-UHFFFAOYSA-N
MW181.21 g/mol
LogP1.85
Rot. Bonds4

About 3-(3-fluoro-N-methylanilino)propanal

3-(3-fluoro-N-methylanilino)propanal (PubChem CID 63041284) has the molecular formula C10H12FNO and a molecular weight of 181.21 g/mol. Its IUPAC name is 3-(3-fluoro-N-methylanilino)propanal.

Molecular Properties

Compound Name3-(3-fluoro-N-methylanilino)propanal
PubChem CID63041284
Molecular FormulaC10H12FNO
Molecular Weight181.21 g/mol
Exact Mass181.09
IUPAC Name3-(3-fluoro-N-methylanilino)propanal
SMILESCN(CCC=O)c1cccc(F)c1
InChIInChI=1S/C10H12FNO/c1-12(6-3-7-13)10-5-2-4-9(11)8-10/h2,4-5,7-8H,3,6H2,1H3
InChIKeyHAEHRGNQLBDBPR-UHFFFAOYSA-N
XLogP1.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-fluoro-N-methylanilino)propanal?
The IUPAC name of 3-(3-fluoro-N-methylanilino)propanal (CID 63041284) is 3-(3-fluoro-N-methylanilino)propanal.
What is the SMILES notation for 3-(3-fluoro-N-methylanilino)propanal?
The canonical SMILES for 3-(3-fluoro-N-methylanilino)propanal is CN(CCC=O)c1cccc(F)c1.
What is the InChIKey of 3-(3-fluoro-N-methylanilino)propanal?
The InChIKey is HAEHRGNQLBDBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO/c1-12(6-3-7-13)10-5-2-4-9(11)8-10/h2,4-5,7-8H,3,6H2,1H3.
What are the key properties of 3-(3-fluoro-N-methylanilino)propanal?
3-(3-fluoro-N-methylanilino)propanal has a molecular weight of 181.21 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-N-methylanilino)propanal is sourced from PubChem (CID 63041284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).