1-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-4-(4-methylphenyl)piperazine

C21H34FN3 — CID 171429553

IUPAC1-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-4-(4-methylphenyl)piperazine
SMILESCc1ccc(N2CCN(CC3(F)CCN(C(C)(C)C)CC3)CC2)cc1
InChIInChI=1S/C21H34FN3/c1-18-5-7-19(8-6-18)24-15-13-23(14-16-24)17-21(22)9-11-25(12-10-21)20(2,3)4/h5-8H,9-17H2,1-4H3
InChIKeyFBFXCUUEKPQYBI-UHFFFAOYSA-N
MW347.52 g/mol
LogP3.72
Rot. Bonds3

About 1-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-4-(4-methylphenyl)piperazine

1-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-4-(4-methylphenyl)piperazine (PubChem CID 171429553) has the molecular formula C21H34FN3 and a molecular weight of 347.52 g/mol. Its IUPAC name is 1-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-4-(4-methylphenyl)piperazine.

Molecular Properties

Compound Name1-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-4-(4-methylphenyl)piperazine
PubChem CID171429553
Molecular FormulaC21H34FN3
Molecular Weight347.52 g/mol
Exact Mass347.27
IUPAC Name1-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-4-(4-methylphenyl)piperazine
SMILESCc1ccc(N2CCN(CC3(F)CCN(C(C)(C)C)CC3)CC2)cc1
InChIInChI=1S/C21H34FN3/c1-18-5-7-19(8-6-18)24-15-13-23(14-16-24)17-21(22)9-11-25(12-10-21)20(2,3)4/h5-8H,9-17H2,1-4H3
InChIKeyFBFXCUUEKPQYBI-UHFFFAOYSA-N
XLogP3.72
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.52
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane
CID 171429413
4,4-difluoro-1-(4-methylphenyl)piperidine;ethane
CID 145061539
6-[(4-tert-butylpiperazin-1-yl)methyl]-2-(4-methylphenyl)-2-azaspiro[3.3]heptane
CID 171429559
1-tert-butyl-4-(2,2-difluoroethyl)-4-(4-methylphenyl)piperidine
CID 134370447
ethane;1-ethyl-4-(4-methylphenyl)-1,4-diazepane
CID 177351014
1-tert-butyl-4-(4-tert-butylphenyl)piperazine
CID 59476465
1-[2-(4-tert-butylpiperidin-1-yl)ethyl]-4-(4-methylphenyl)piperazine
CID 171069605
1-tert-butyl-4-(4-iodophenyl)piperazine
CID 154329607
2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile
CID 82113708
3-tert-butyl-9-phenyl-3,9-diazaspiro[5.5]undecane
CID 59367733
1-[[3-(4-methylphenyl)-1-bicyclo[1.1.1]pentanyl]methyl]-4-phenylpiperazine
CID 158989412
4-(4-tert-butylpiperazin-1-yl)-2-methylphenol
CID 164764153

Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-4-(4-methylphenyl)piperazine?
The IUPAC name of 1-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-4-(4-methylphenyl)piperazine (CID 171429553) is 1-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-4-(4-methylphenyl)piperazine.
What is the SMILES notation for 1-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-4-(4-methylphenyl)piperazine?
The canonical SMILES for 1-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-4-(4-methylphenyl)piperazine is Cc1ccc(N2CCN(CC3(F)CCN(C(C)(C)C)CC3)CC2)cc1.
What is the InChIKey of 1-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-4-(4-methylphenyl)piperazine?
The InChIKey is FBFXCUUEKPQYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN3/c1-18-5-7-19(8-6-18)24-15-13-23(14-16-24)17-21(22)9-11-25(12-10-21)20(2,3)4/h5-8H,9-17H2,1-4H3.
What are the key properties of 1-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-4-(4-methylphenyl)piperazine?
1-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-4-(4-methylphenyl)piperazine has a molecular weight of 347.52 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-4-(4-methylphenyl)piperazine is sourced from PubChem (CID 171429553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).