1-tert-butyl-4-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2-fluoro-6-methylpiperazine

C20H38F2N2 — CID 176841384

IUPAC1-tert-butyl-4-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2-fluoro-6-methylpiperazine
SMILESCC1CN(CC2CCC(C(C)(C)C)C(F)C2)CC(F)N1C(C)(C)C
InChIInChI=1S/C20H38F2N2/c1-14-11-23(13-18(22)24(14)20(5,6)7)12-15-8-9-16(17(21)10-15)19(2,3)4/h14-18H,8-13H2,1-7H3
InChIKeyVXKDIRMJWWOAMJ-UHFFFAOYSA-N
MW344.53 g/mol
LogP4.89
Rot. Bonds2

About 1-tert-butyl-4-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2-fluoro-6-methylpiperazine

1-tert-butyl-4-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2-fluoro-6-methylpiperazine (PubChem CID 176841384) has the molecular formula C20H38F2N2 and a molecular weight of 344.53 g/mol. Its IUPAC name is 1-tert-butyl-4-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2-fluoro-6-methylpiperazine.

Molecular Properties

Compound Name1-tert-butyl-4-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2-fluoro-6-methylpiperazine
PubChem CID176841384
Molecular FormulaC20H38F2N2
Molecular Weight344.53 g/mol
Exact Mass344.30
IUPAC Name1-tert-butyl-4-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2-fluoro-6-methylpiperazine
SMILESCC1CN(CC2CCC(C(C)(C)C)C(F)C2)CC(F)N1C(C)(C)C
InChIInChI=1S/C20H38F2N2/c1-14-11-23(13-18(22)24(14)20(5,6)7)12-15-8-9-16(17(21)10-15)19(2,3)4/h14-18H,8-13H2,1-7H3
InChIKeyVXKDIRMJWWOAMJ-UHFFFAOYSA-N
XLogP4.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2-fluoro-6-methylpiperazine?
The IUPAC name of 1-tert-butyl-4-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2-fluoro-6-methylpiperazine (CID 176841384) is 1-tert-butyl-4-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2-fluoro-6-methylpiperazine.
What is the SMILES notation for 1-tert-butyl-4-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2-fluoro-6-methylpiperazine?
The canonical SMILES for 1-tert-butyl-4-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2-fluoro-6-methylpiperazine is CC1CN(CC2CCC(C(C)(C)C)C(F)C2)CC(F)N1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-4-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2-fluoro-6-methylpiperazine?
The InChIKey is VXKDIRMJWWOAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38F2N2/c1-14-11-23(13-18(22)24(14)20(5,6)7)12-15-8-9-16(17(21)10-15)19(2,3)4/h14-18H,8-13H2,1-7H3.
What are the key properties of 1-tert-butyl-4-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2-fluoro-6-methylpiperazine?
1-tert-butyl-4-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2-fluoro-6-methylpiperazine has a molecular weight of 344.53 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2-fluoro-6-methylpiperazine is sourced from PubChem (CID 176841384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).