3-[4-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzaldehyde

C17H18FNO2 — CID 39233423

IUPAC3-[4-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzaldehyde
SMILESCN(C)CCOc1ccc(-c2cc(C=O)ccc2F)cc1
InChIInChI=1S/C17H18FNO2/c1-19(2)9-10-21-15-6-4-14(5-7-15)16-11-13(12-20)3-8-17(16)18/h3-8,11-12H,9-10H2,1-2H3
InChIKeyMPECHKAHLRKTJG-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.25
Rot. Bonds6

About 3-[4-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzaldehyde

3-[4-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzaldehyde (PubChem CID 39233423) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 3-[4-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzaldehyde.

Molecular Properties

Compound Name3-[4-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzaldehyde
PubChem CID39233423
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name3-[4-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzaldehyde
SMILESCN(C)CCOc1ccc(-c2cc(C=O)ccc2F)cc1
InChIInChI=1S/C17H18FNO2/c1-19(2)9-10-21-15-6-4-14(5-7-15)16-11-13(12-20)3-8-17(16)18/h3-8,11-12H,9-10H2,1-2H3
InChIKeyMPECHKAHLRKTJG-UHFFFAOYSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-(4-methoxyphenyl)benzaldehyde
CID 39231865
3-[4-(dimethylamino)phenyl]-4-fluorobenzaldehyde
CID 39232113
1-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-4-fluorophenyl]-N-methylethanamine
CID 110447834
3-(3,4-difluorophenyl)-4-fluorobenzaldehyde
CID 61033610
4-fluoro-3-[4-(trifluoromethyl)phenyl]benzaldehyde
CID 54912239
1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-fluorophenyl]propan-1-one
CID 174427298
4-fluoro-3-(3,4,5-trifluorophenyl)benzaldehyde
CID 61240453
4-[3-(dimethylamino)propoxy]benzaldehyde;pyridine-4-carbaldehyde
CID 158129131
3-(3-chloro-4-fluorophenyl)-4-fluorobenzaldehyde
CID 115504370
3-[4-(5-chloro-2-fluorophenyl)phenoxy]propanoic acid
CID 171854747
2-[4-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridinyl]phenoxy]-N,N-dimethylethanamine
CID 11640057
(NE)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]hydroxylamine
CID 14425923

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzaldehyde?
The IUPAC name of 3-[4-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzaldehyde (CID 39233423) is 3-[4-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzaldehyde.
What is the SMILES notation for 3-[4-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzaldehyde?
The canonical SMILES for 3-[4-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzaldehyde is CN(C)CCOc1ccc(-c2cc(C=O)ccc2F)cc1.
What is the InChIKey of 3-[4-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzaldehyde?
The InChIKey is MPECHKAHLRKTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-19(2)9-10-21-15-6-4-14(5-7-15)16-11-13(12-20)3-8-17(16)18/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 3-[4-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzaldehyde?
3-[4-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzaldehyde has a molecular weight of 287.33 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzaldehyde is sourced from PubChem (CID 39233423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).