tert-butyl 4-(2,2-difluoro-1,3-dihydroinden-4-yl)piperazine-1-carboxylate

C18H24F2N2O2 — CID 69418491

IUPACtert-butyl 4-(2,2-difluoro-1,3-dihydroinden-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2CC(F)(F)C3)CC1
InChIInChI=1S/C18H24F2N2O2/c1-17(2,3)24-16(23)22-9-7-21(8-10-22)15-6-4-5-13-11-18(19,20)12-14(13)15/h4-6H,7-12H2,1-3H3
InChIKeyCREJFKNALRUTNO-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.48
Rot. Bonds1

About tert-butyl 4-(2,2-difluoro-1,3-dihydroinden-4-yl)piperazine-1-carboxylate

tert-butyl 4-(2,2-difluoro-1,3-dihydroinden-4-yl)piperazine-1-carboxylate (PubChem CID 69418491) has the molecular formula C18H24F2N2O2 and a molecular weight of 338.40 g/mol. Its IUPAC name is tert-butyl 4-(2,2-difluoro-1,3-dihydroinden-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,2-difluoro-1,3-dihydroinden-4-yl)piperazine-1-carboxylate
PubChem CID69418491
Molecular FormulaC18H24F2N2O2
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Nametert-butyl 4-(2,2-difluoro-1,3-dihydroinden-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2CC(F)(F)C3)CC1
InChIInChI=1S/C18H24F2N2O2/c1-17(2,3)24-16(23)22-9-7-21(8-10-22)15-6-4-5-13-11-18(19,20)12-14(13)15/h4-6H,7-12H2,1-3H3
InChIKeyCREJFKNALRUTNO-UHFFFAOYSA-N
XLogP3.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2-difluoro-1,3-dihydroinden-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,2-difluoro-1,3-dihydroinden-4-yl)piperazine-1-carboxylate (CID 69418491) is tert-butyl 4-(2,2-difluoro-1,3-dihydroinden-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,2-difluoro-1,3-dihydroinden-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,2-difluoro-1,3-dihydroinden-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc3c2CC(F)(F)C3)CC1.
What is the InChIKey of tert-butyl 4-(2,2-difluoro-1,3-dihydroinden-4-yl)piperazine-1-carboxylate?
The InChIKey is CREJFKNALRUTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N2O2/c1-17(2,3)24-16(23)22-9-7-21(8-10-22)15-6-4-5-13-11-18(19,20)12-14(13)15/h4-6H,7-12H2,1-3H3.
What are the key properties of tert-butyl 4-(2,2-difluoro-1,3-dihydroinden-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(2,2-difluoro-1,3-dihydroinden-4-yl)piperazine-1-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2-difluoro-1,3-dihydroinden-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 69418491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).