methyl 3-(fluoromethyl)piperazine-1-carboxylate

C7H13FN2O2 — CID 83816620

IUPACmethyl 3-(fluoromethyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCNC(CF)C1
InChIInChI=1S/C7H13FN2O2/c1-12-7(11)10-3-2-9-6(4-8)5-10/h6,9H,2-5H2,1H3
InChIKeyAROGLGCQUGZCRP-UHFFFAOYSA-N
MW176.19 g/mol
LogP-0.00
Rot. Bonds1

About methyl 3-(fluoromethyl)piperazine-1-carboxylate

methyl 3-(fluoromethyl)piperazine-1-carboxylate (PubChem CID 83816620) has the molecular formula C7H13FN2O2 and a molecular weight of 176.19 g/mol. Its IUPAC name is methyl 3-(fluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(fluoromethyl)piperazine-1-carboxylate
PubChem CID83816620
Molecular FormulaC7H13FN2O2
Molecular Weight176.19 g/mol
Exact Mass176.10
IUPAC Namemethyl 3-(fluoromethyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCNC(CF)C1
InChIInChI=1S/C7H13FN2O2/c1-12-7(11)10-3-2-9-6(4-8)5-10/h6,9H,2-5H2,1H3
InChIKeyAROGLGCQUGZCRP-UHFFFAOYSA-N
XLogP-0.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(fluoromethyl)piperazine-1-carboxylate?
The IUPAC name of methyl 3-(fluoromethyl)piperazine-1-carboxylate (CID 83816620) is methyl 3-(fluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 3-(fluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 3-(fluoromethyl)piperazine-1-carboxylate is COC(=O)N1CCNC(CF)C1.
What is the InChIKey of methyl 3-(fluoromethyl)piperazine-1-carboxylate?
The InChIKey is AROGLGCQUGZCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FN2O2/c1-12-7(11)10-3-2-9-6(4-8)5-10/h6,9H,2-5H2,1H3.
What are the key properties of methyl 3-(fluoromethyl)piperazine-1-carboxylate?
methyl 3-(fluoromethyl)piperazine-1-carboxylate has a molecular weight of 176.19 g/mol, XLogP of -0.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(fluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 83816620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).