2-(diethylaminomethyl)-3-fluorobenzaldehyde

C12H16FNO — CID 123989027

IUPAC2-(diethylaminomethyl)-3-fluorobenzaldehyde
SMILESCCN(CC)Cc1c(F)cccc1C=O
InChIInChI=1S/C12H16FNO/c1-3-14(4-2)8-11-10(9-15)6-5-7-12(11)13/h5-7,9H,3-4,8H2,1-2H3
InChIKeyQDXWCXYAVQORTH-UHFFFAOYSA-N
MW209.26 g/mol
LogP2.48
Rot. Bonds5

About 2-(diethylaminomethyl)-3-fluorobenzaldehyde

2-(diethylaminomethyl)-3-fluorobenzaldehyde (PubChem CID 123989027) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-3-fluorobenzaldehyde.

Molecular Properties

Compound Name2-(diethylaminomethyl)-3-fluorobenzaldehyde
PubChem CID123989027
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name2-(diethylaminomethyl)-3-fluorobenzaldehyde
SMILESCCN(CC)Cc1c(F)cccc1C=O
InChIInChI=1S/C12H16FNO/c1-3-14(4-2)8-11-10(9-15)6-5-7-12(11)13/h5-7,9H,3-4,8H2,1-2H3
InChIKeyQDXWCXYAVQORTH-UHFFFAOYSA-N
XLogP2.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 52.48
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 2-(diethylaminomethyl)-3-fluorobenzaldehyde?
The IUPAC name of 2-(diethylaminomethyl)-3-fluorobenzaldehyde (CID 123989027) is 2-(diethylaminomethyl)-3-fluorobenzaldehyde.
What is the SMILES notation for 2-(diethylaminomethyl)-3-fluorobenzaldehyde?
The canonical SMILES for 2-(diethylaminomethyl)-3-fluorobenzaldehyde is CCN(CC)Cc1c(F)cccc1C=O.
What is the InChIKey of 2-(diethylaminomethyl)-3-fluorobenzaldehyde?
The InChIKey is QDXWCXYAVQORTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO/c1-3-14(4-2)8-11-10(9-15)6-5-7-12(11)13/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 2-(diethylaminomethyl)-3-fluorobenzaldehyde?
2-(diethylaminomethyl)-3-fluorobenzaldehyde has a molecular weight of 209.26 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)-3-fluorobenzaldehyde is sourced from PubChem (CID 123989027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).