3-[(3-fluorophenyl)methyl]piperazine-1-carbaldehyde

C12H15FN2O — CID 142506745

IUPAC3-[(3-fluorophenyl)methyl]piperazine-1-carbaldehyde
SMILESO=CN1CCNC(Cc2cccc(F)c2)C1
InChIInChI=1S/C12H15FN2O/c13-11-3-1-2-10(6-11)7-12-8-15(9-16)5-4-14-12/h1-3,6,9,12,14H,4-5,7-8H2
InChIKeyCPAUUYJEGVAPED-UHFFFAOYSA-N
MW222.26 g/mol
LogP0.80
Rot. Bonds3

About 3-[(3-fluorophenyl)methyl]piperazine-1-carbaldehyde

3-[(3-fluorophenyl)methyl]piperazine-1-carbaldehyde (PubChem CID 142506745) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]piperazine-1-carbaldehyde
PubChem CID142506745
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name3-[(3-fluorophenyl)methyl]piperazine-1-carbaldehyde
SMILESO=CN1CCNC(Cc2cccc(F)c2)C1
InChIInChI=1S/C12H15FN2O/c13-11-3-1-2-10(6-11)7-12-8-15(9-16)5-4-14-12/h1-3,6,9,12,14H,4-5,7-8H2
InChIKeyCPAUUYJEGVAPED-UHFFFAOYSA-N
XLogP0.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-fluorophenyl)methyl]azepane
CID 62544707
3-benzyl-1-(2,5-difluorophenyl)piperazine
CID 64925374
1-benzyl-3-[(4-fluorophenyl)methyl]piperazine
CID 18703475
1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine
CID 119981962
3-benzyl-1-(3-chlorophenyl)piperazine
CID 64924476
(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carbaldehyde
CID 88975713
1-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane
CID 64857464
[2-[(3-fluorophenyl)methyl]piperidin-4-yl] acetate
CID 174645078
2-[(3-fluorophenyl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide
CID 82299961
3-benzyl-1-cyclopropylpiperazine
CID 52992061
(3R)-3-[(3-fluorophenyl)methyl]piperidin-2-one
CID 124592992
1-[(3R)-3-benzylpiperazin-1-yl]ethanone
CID 94985339

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]piperazine-1-carbaldehyde?
The IUPAC name of 3-[(3-fluorophenyl)methyl]piperazine-1-carbaldehyde (CID 142506745) is 3-[(3-fluorophenyl)methyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]piperazine-1-carbaldehyde?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]piperazine-1-carbaldehyde is O=CN1CCNC(Cc2cccc(F)c2)C1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]piperazine-1-carbaldehyde?
The InChIKey is CPAUUYJEGVAPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c13-11-3-1-2-10(6-11)7-12-8-15(9-16)5-4-14-12/h1-3,6,9,12,14H,4-5,7-8H2.
What are the key properties of 3-[(3-fluorophenyl)methyl]piperazine-1-carbaldehyde?
3-[(3-fluorophenyl)methyl]piperazine-1-carbaldehyde has a molecular weight of 222.26 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 142506745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).