tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate

C22H25FN2O3 — CID 164687506

IUPACtert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C=O)cc2-c2ccccc2F)CC1
InChIInChI=1S/C22H25FN2O3/c1-22(2,3)28-21(27)25-12-10-24(11-13-25)20-9-8-16(15-26)14-18(20)17-6-4-5-7-19(17)23/h4-9,14-15H,10-13H2,1-3H3
InChIKeyUOQAFKHDSYBTID-UHFFFAOYSA-N
MW384.45 g/mol
LogP4.36
Rot. Bonds3

About tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate

tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate (PubChem CID 164687506) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate
PubChem CID164687506
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Nametert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C=O)cc2-c2ccccc2F)CC1
InChIInChI=1S/C22H25FN2O3/c1-22(2,3)28-21(27)25-12-10-24(11-13-25)20-9-8-16(15-26)14-18(20)17-6-4-5-7-19(17)23/h4-9,14-15H,10-13H2,1-3H3
InChIKeyUOQAFKHDSYBTID-UHFFFAOYSA-N
XLogP4.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate
CID 11601990
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate
CID 58441664
tert-butyl 7-formyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58277799
4-(4-formyl-2-phenylphenyl)piperazine-1-carboxylic acid
CID 130303112
tert-butyl 4-[2-(5-fluoro-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxylate
CID 66664074
tert-butyl 4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 20785651
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 118011155

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate (CID 164687506) is tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C=O)cc2-c2ccccc2F)CC1.
What is the InChIKey of tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate?
The InChIKey is UOQAFKHDSYBTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-22(2,3)28-21(27)25-12-10-24(11-13-25)20-9-8-16(15-26)14-18(20)17-6-4-5-7-19(17)23/h4-9,14-15H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate has a molecular weight of 384.45 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 164687506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).