(3R)-4-(4-fluorobenzoyl)-3-methylpiperazine-2-carbaldehyde

C13H15FN2O2 — CID 174856714

IUPAC(3R)-4-(4-fluorobenzoyl)-3-methylpiperazine-2-carbaldehyde
SMILESC[C@@H]1C(C=O)NCCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FN2O2/c1-9-12(8-17)15-6-7-16(9)13(18)10-2-4-11(14)5-3-10/h2-5,8-9,12,15H,6-7H2,1H3/t9-,12?/m1/s1
InChIKeyCRZLDSQGNLXUMD-PKEIRNPWSA-N
MW250.27 g/mol
LogP0.83
Rot. Bonds2

About (3R)-4-(4-fluorobenzoyl)-3-methylpiperazine-2-carbaldehyde

(3R)-4-(4-fluorobenzoyl)-3-methylpiperazine-2-carbaldehyde (PubChem CID 174856714) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is (3R)-4-(4-fluorobenzoyl)-3-methylpiperazine-2-carbaldehyde.

Molecular Properties

Compound Name(3R)-4-(4-fluorobenzoyl)-3-methylpiperazine-2-carbaldehyde
PubChem CID174856714
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name(3R)-4-(4-fluorobenzoyl)-3-methylpiperazine-2-carbaldehyde
SMILESC[C@@H]1C(C=O)NCCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FN2O2/c1-9-12(8-17)15-6-7-16(9)13(18)10-2-4-11(14)5-3-10/h2-5,8-9,12,15H,6-7H2,1H3/t9-,12?/m1/s1
InChIKeyCRZLDSQGNLXUMD-PKEIRNPWSA-N
XLogP0.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-fluorobenzoyl)-3-methylpiperazine-2-carbaldehyde?
The IUPAC name of (3R)-4-(4-fluorobenzoyl)-3-methylpiperazine-2-carbaldehyde (CID 174856714) is (3R)-4-(4-fluorobenzoyl)-3-methylpiperazine-2-carbaldehyde.
What is the SMILES notation for (3R)-4-(4-fluorobenzoyl)-3-methylpiperazine-2-carbaldehyde?
The canonical SMILES for (3R)-4-(4-fluorobenzoyl)-3-methylpiperazine-2-carbaldehyde is C[C@@H]1C(C=O)NCCN1C(=O)c1ccc(F)cc1.
What is the InChIKey of (3R)-4-(4-fluorobenzoyl)-3-methylpiperazine-2-carbaldehyde?
The InChIKey is CRZLDSQGNLXUMD-PKEIRNPWSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-9-12(8-17)15-6-7-16(9)13(18)10-2-4-11(14)5-3-10/h2-5,8-9,12,15H,6-7H2,1H3/t9-,12?/m1/s1.
What are the key properties of (3R)-4-(4-fluorobenzoyl)-3-methylpiperazine-2-carbaldehyde?
(3R)-4-(4-fluorobenzoyl)-3-methylpiperazine-2-carbaldehyde has a molecular weight of 250.27 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-fluorobenzoyl)-3-methylpiperazine-2-carbaldehyde is sourced from PubChem (CID 174856714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).