4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbaldehyde

C12H14ClFN2O — CID 783301

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C12H14ClFN2O/c13-11-2-1-3-12(14)10(11)8-15-4-6-16(9-17)7-5-15/h1-3,9H,4-8H2
InChIKeyBYMHZZHIWBRIEV-UHFFFAOYSA-N
MW256.71 g/mol
LogP1.75
Rot. Bonds3

About 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbaldehyde

4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbaldehyde (PubChem CID 783301) has the molecular formula C12H14ClFN2O and a molecular weight of 256.71 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbaldehyde
PubChem CID783301
Molecular FormulaC12H14ClFN2O
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C12H14ClFN2O/c13-11-2-1-3-12(14)10(11)8-15-4-6-16(9-17)7-5-15/h1-3,9H,4-8H2
InChIKeyBYMHZZHIWBRIEV-UHFFFAOYSA-N
XLogP1.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbaldehyde (CID 783301) is 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbaldehyde is O=CN1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbaldehyde?
The InChIKey is BYMHZZHIWBRIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O/c13-11-2-1-3-12(14)10(11)8-15-4-6-16(9-17)7-5-15/h1-3,9H,4-8H2.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbaldehyde?
4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbaldehyde has a molecular weight of 256.71 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 783301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).