4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde

C13H17FN2O2 — CID 91359286

IUPAC4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(CN2CCN(C=O)CC2)cc1F
InChIInChI=1S/C13H17FN2O2/c1-18-13-3-2-11(8-12(13)14)9-15-4-6-16(10-17)7-5-15/h2-3,8,10H,4-7,9H2,1H3
InChIKeyNHPJEVIGNLKHAX-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.11
Rot. Bonds4

About 4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde

4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde (PubChem CID 91359286) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde
PubChem CID91359286
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(CN2CCN(C=O)CC2)cc1F
InChIInChI=1S/C13H17FN2O2/c1-18-13-3-2-11(8-12(13)14)9-15-4-6-16(10-17)7-5-15/h2-3,8,10H,4-7,9H2,1H3
InChIKeyNHPJEVIGNLKHAX-UHFFFAOYSA-N
XLogP1.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.11
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

3-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 43251327
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-piperidin-1-ylpropyl)piperazine
CID 71886708
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine
CID 18082801
4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylmorpholine
CID 51335547
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
1-[2-(benzenesulfonyl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine
CID 33071081
3-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 43251546
1-(azetidin-3-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine
CID 66202694
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile
CID 48940722
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypiperidine-4-carboxylic acid
CID 56896082
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde (CID 91359286) is 4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde is COc1ccc(CN2CCN(C=O)CC2)cc1F.
What is the InChIKey of 4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde?
The InChIKey is NHPJEVIGNLKHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-18-13-3-2-11(8-12(13)14)9-15-4-6-16(10-17)7-5-15/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of 4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde?
4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde has a molecular weight of 252.29 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 91359286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).