3-fluoro-4-[2-methoxyethyl(prop-2-enyl)amino]benzaldehyde

C13H16FNO2 — CID 103339505

IUPAC3-fluoro-4-[2-methoxyethyl(prop-2-enyl)amino]benzaldehyde
SMILESC=CCN(CCOC)c1ccc(C=O)cc1F
InChIInChI=1S/C13H16FNO2/c1-3-6-15(7-8-17-2)13-5-4-11(10-16)9-12(13)14/h3-5,9-10H,1,6-8H2,2H3
InChIKeyMYTFPIBJJJVTKV-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.28
Rot. Bonds7

About 3-fluoro-4-[2-methoxyethyl(prop-2-enyl)amino]benzaldehyde

3-fluoro-4-[2-methoxyethyl(prop-2-enyl)amino]benzaldehyde (PubChem CID 103339505) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 3-fluoro-4-[2-methoxyethyl(prop-2-enyl)amino]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-[2-methoxyethyl(prop-2-enyl)amino]benzaldehyde
PubChem CID103339505
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name3-fluoro-4-[2-methoxyethyl(prop-2-enyl)amino]benzaldehyde
SMILESC=CCN(CCOC)c1ccc(C=O)cc1F
InChIInChI=1S/C13H16FNO2/c1-3-6-15(7-8-17-2)13-5-4-11(10-16)9-12(13)14/h3-5,9-10H,1,6-8H2,2H3
InChIKeyMYTFPIBJJJVTKV-UHFFFAOYSA-N
XLogP2.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[2-methoxyethyl(methyl)amino]benzaldehyde
CID 61427708
(1R)-1-[3-fluoro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]ethanol
CID 103339609
2-amino-3-fluoro-6-[2-methoxyethyl(prop-2-enyl)amino]benzoic acid
CID 103339090
(E)-3-[3,5-difluoro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
CID 103339652
5-fluoro-6-[2-methoxyethyl(prop-2-enyl)amino]-1H-indole-2,3-dione
CID 103339155
(E)-3-[3-chloro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
CID 103339648
4-fluoro-N-(2-methoxyethyl)-2-[1-(methylamino)ethyl]-N-prop-2-enylaniline
CID 103339223
4-[2-methoxyethyl(prop-2-enyl)amino]-3-(trifluoromethyl)benzoic acid
CID 103339526
3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76993769
3-fluoro-4-(2-methoxyethylsulfanyl)benzaldehyde
CID 63803553
4-[3-(diethylamino)propyl-ethylamino]-3-fluorobenzaldehyde
CID 102994591
3-bromo-4-[2-methoxyethyl(2-methylpropyl)amino]benzaldehyde
CID 114062183

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-methoxyethyl(prop-2-enyl)amino]benzaldehyde?
The IUPAC name of 3-fluoro-4-[2-methoxyethyl(prop-2-enyl)amino]benzaldehyde (CID 103339505) is 3-fluoro-4-[2-methoxyethyl(prop-2-enyl)amino]benzaldehyde.
What is the SMILES notation for 3-fluoro-4-[2-methoxyethyl(prop-2-enyl)amino]benzaldehyde?
The canonical SMILES for 3-fluoro-4-[2-methoxyethyl(prop-2-enyl)amino]benzaldehyde is C=CCN(CCOC)c1ccc(C=O)cc1F.
What is the InChIKey of 3-fluoro-4-[2-methoxyethyl(prop-2-enyl)amino]benzaldehyde?
The InChIKey is MYTFPIBJJJVTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-3-6-15(7-8-17-2)13-5-4-11(10-16)9-12(13)14/h3-5,9-10H,1,6-8H2,2H3.
What are the key properties of 3-fluoro-4-[2-methoxyethyl(prop-2-enyl)amino]benzaldehyde?
3-fluoro-4-[2-methoxyethyl(prop-2-enyl)amino]benzaldehyde has a molecular weight of 237.27 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-methoxyethyl(prop-2-enyl)amino]benzaldehyde is sourced from PubChem (CID 103339505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).