(3S)-3-(3-fluorophenyl)-3-(methylamino)propanal

C10H12FNO — CID 59018516

IUPAC(3S)-3-(3-fluorophenyl)-3-(methylamino)propanal
SMILESCN[C@@H](CC=O)c1cccc(F)c1
InChIInChI=1S/C10H12FNO/c1-12-10(5-6-13)8-3-2-4-9(11)7-8/h2-4,6-7,10,12H,5H2,1H3/t10-/m0/s1
InChIKeyDDJMZTJIWUUAAJ-JTQLQIEISA-N
MW181.21 g/mol
LogP1.68
Rot. Bonds4

About (3S)-3-(3-fluorophenyl)-3-(methylamino)propanal

(3S)-3-(3-fluorophenyl)-3-(methylamino)propanal (PubChem CID 59018516) has the molecular formula C10H12FNO and a molecular weight of 181.21 g/mol. Its IUPAC name is (3S)-3-(3-fluorophenyl)-3-(methylamino)propanal.

Molecular Properties

Compound Name(3S)-3-(3-fluorophenyl)-3-(methylamino)propanal
PubChem CID59018516
Molecular FormulaC10H12FNO
Molecular Weight181.21 g/mol
Exact Mass181.09
IUPAC Name(3S)-3-(3-fluorophenyl)-3-(methylamino)propanal
SMILESCN[C@@H](CC=O)c1cccc(F)c1
InChIInChI=1S/C10H12FNO/c1-12-10(5-6-13)8-3-2-4-9(11)7-8/h2-4,6-7,10,12H,5H2,1H3/t10-/m0/s1
InChIKeyDDJMZTJIWUUAAJ-JTQLQIEISA-N
XLogP1.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 51.68
H-Bond Donors ≤ 51
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 (3S)-3-(3-fluorophenyl)-3-(methylamino)propanal?
The IUPAC name of (3S)-3-(3-fluorophenyl)-3-(methylamino)propanal (CID 59018516) is (3S)-3-(3-fluorophenyl)-3-(methylamino)propanal.
What is the SMILES notation for (3S)-3-(3-fluorophenyl)-3-(methylamino)propanal?
The canonical SMILES for (3S)-3-(3-fluorophenyl)-3-(methylamino)propanal is CN[C@@H](CC=O)c1cccc(F)c1.
What is the InChIKey of (3S)-3-(3-fluorophenyl)-3-(methylamino)propanal?
The InChIKey is DDJMZTJIWUUAAJ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H12FNO/c1-12-10(5-6-13)8-3-2-4-9(11)7-8/h2-4,6-7,10,12H,5H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-(3-fluorophenyl)-3-(methylamino)propanal?
(3S)-3-(3-fluorophenyl)-3-(methylamino)propanal has a molecular weight of 181.21 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-fluorophenyl)-3-(methylamino)propanal is sourced from PubChem (CID 59018516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).