3-[2,2-dimethylpropyl(methyl)amino]-5-fluorobenzaldehyde

C13H18FNO — CID 106529213

IUPAC3-[2,2-dimethylpropyl(methyl)amino]-5-fluorobenzaldehyde
SMILESCN(CC(C)(C)C)c1cc(F)cc(C=O)c1
InChIInChI=1S/C13H18FNO/c1-13(2,3)9-15(4)12-6-10(8-16)5-11(14)7-12/h5-8H,9H2,1-4H3
InChIKeyRQFAIKQXJSMPOC-UHFFFAOYSA-N
MW223.29 g/mol
LogP3.12
Rot. Bonds3

About 3-[2,2-dimethylpropyl(methyl)amino]-5-fluorobenzaldehyde

3-[2,2-dimethylpropyl(methyl)amino]-5-fluorobenzaldehyde (PubChem CID 106529213) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is 3-[2,2-dimethylpropyl(methyl)amino]-5-fluorobenzaldehyde.

Molecular Properties

Compound Name3-[2,2-dimethylpropyl(methyl)amino]-5-fluorobenzaldehyde
PubChem CID106529213
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name3-[2,2-dimethylpropyl(methyl)amino]-5-fluorobenzaldehyde
SMILESCN(CC(C)(C)C)c1cc(F)cc(C=O)c1
InChIInChI=1S/C13H18FNO/c1-13(2,3)9-15(4)12-6-10(8-16)5-11(14)7-12/h5-8H,9H2,1-4H3
InChIKeyRQFAIKQXJSMPOC-UHFFFAOYSA-N
XLogP3.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2,2-dimethylpropyl(methyl)amino]-5-fluorobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethylpropyl(methyl)amino]-5-fluorobenzaldehyde?
The IUPAC name of 3-[2,2-dimethylpropyl(methyl)amino]-5-fluorobenzaldehyde (CID 106529213) is 3-[2,2-dimethylpropyl(methyl)amino]-5-fluorobenzaldehyde.
What is the SMILES notation for 3-[2,2-dimethylpropyl(methyl)amino]-5-fluorobenzaldehyde?
The canonical SMILES for 3-[2,2-dimethylpropyl(methyl)amino]-5-fluorobenzaldehyde is CN(CC(C)(C)C)c1cc(F)cc(C=O)c1.
What is the InChIKey of 3-[2,2-dimethylpropyl(methyl)amino]-5-fluorobenzaldehyde?
The InChIKey is RQFAIKQXJSMPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-13(2,3)9-15(4)12-6-10(8-16)5-11(14)7-12/h5-8H,9H2,1-4H3.
What are the key properties of 3-[2,2-dimethylpropyl(methyl)amino]-5-fluorobenzaldehyde?
3-[2,2-dimethylpropyl(methyl)amino]-5-fluorobenzaldehyde has a molecular weight of 223.29 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethylpropyl(methyl)amino]-5-fluorobenzaldehyde is sourced from PubChem (CID 106529213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).