4-[(4-fluorophenyl)methyl-methylamino]butanal

C12H16FNO — CID 176696174

IUPAC4-[(4-fluorophenyl)methyl-methylamino]butanal
SMILESCN(CCCC=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H16FNO/c1-14(8-2-3-9-15)10-11-4-6-12(13)7-5-11/h4-7,9H,2-3,8,10H2,1H3
InChIKeyBDTKNKJQWULDEI-UHFFFAOYSA-N
MW209.26 g/mol
LogP2.24
Rot. Bonds6

About 4-[(4-fluorophenyl)methyl-methylamino]butanal

4-[(4-fluorophenyl)methyl-methylamino]butanal (PubChem CID 176696174) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl-methylamino]butanal.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl-methylamino]butanal
PubChem CID176696174
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name4-[(4-fluorophenyl)methyl-methylamino]butanal
SMILESCN(CCCC=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H16FNO/c1-14(8-2-3-9-15)10-11-4-6-12(13)7-5-11/h4-7,9H,2-3,8,10H2,1H3
InChIKeyBDTKNKJQWULDEI-UHFFFAOYSA-N
XLogP2.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[(4-fluorophenyl)methyl]-N,N'-dimethylbutane-1,4-diamine
CID 61413181
4-[3-[(4-fluorophenyl)methyl-methylamino]propyl]aniline
CID 115341840
6-[(4-fluorophenyl)methyl-methylamino]hexan-2-one
CID 62029803
4-[(4-fluorophenyl)methyl-methylamino]butanimidamide
CID 61413635
N-(bromomethyl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 115261999
N'-[(4-fluorophenyl)methyl]-N'-methylmethanediamine
CID 115225832
N'-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62413226
N-[(4-fluorophenyl)methyl]-N-pentylformamide
CID 177471699
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl-methylamino]propan-1-one
CID 60649629
ethane;1-(4-fluorophenyl)-N,N-dimethylmethanamine
CID 163403663
2-(4-fluorophenyl)acetaldehyde;propane
CID 142055613
N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-4-(methylamino)butanamide
CID 119896354

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl-methylamino]butanal?
The IUPAC name of 4-[(4-fluorophenyl)methyl-methylamino]butanal (CID 176696174) is 4-[(4-fluorophenyl)methyl-methylamino]butanal.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl-methylamino]butanal?
The canonical SMILES for 4-[(4-fluorophenyl)methyl-methylamino]butanal is CN(CCCC=O)Cc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl-methylamino]butanal?
The InChIKey is BDTKNKJQWULDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO/c1-14(8-2-3-9-15)10-11-4-6-12(13)7-5-11/h4-7,9H,2-3,8,10H2,1H3.
What are the key properties of 4-[(4-fluorophenyl)methyl-methylamino]butanal?
4-[(4-fluorophenyl)methyl-methylamino]butanal has a molecular weight of 209.26 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl-methylamino]butanal is sourced from PubChem (CID 176696174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).