[4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate

C13H15F3N2O2 — CID 23081254

IUPAC[4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
SMILESO=C(OCc1ccc(C(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C13H15F3N2O2/c14-13(15,16)11-3-1-10(2-4-11)9-20-12(19)18-7-5-17-6-8-18/h1-4,17H,5-9H2
InChIKeyITOSIAICGRNHMG-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.25
Rot. Bonds2

About [4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate

[4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate (PubChem CID 23081254) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
PubChem CID23081254
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name[4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
SMILESO=C(OCc1ccc(C(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C13H15F3N2O2/c14-13(15,16)11-3-1-10(2-4-11)9-20-12(19)18-7-5-17-6-8-18/h1-4,17H,5-9H2
InChIKeyITOSIAICGRNHMG-UHFFFAOYSA-N
XLogP2.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl 3-oxopiperazine-1-carboxylate
CID 736777
Benzyl piperazine-1-carboxylate
CID 643495
(2R,6S)-rel-Benzyl 2,6-dimethylpiperazine-1-carboxylate
CID 46884035
Benzyl 1,4-diazepane-1-carboxylate
CID 4384955
Benzyl 4-[2-(prop-2-enoylamino)acetyl]piperazine-1-carboxylate (3a)
CID 73774924
Dibenzyl 1,4,7,10-tetraazacyclododecane-1,7-dicarboxylate
CID 393883
Phenylmethyl 3-amino-1-piperidinecarboxylate
CID 2756612
Benzyl N-(2-aminoethyl)carbamate
CID 2794257
(S)-Benzyl 3-methylpiperazine-1-carboxylate
CID 7578289
Benzyl N-(2-aminoethyl)carbamate hydrochloride
CID 12715871
Benzyl (2,2,2-trifluoro-1-hydroxyethyl)carbamate
CID 98435
Carbamic acid, (2-pyrrolidinylethyl)-, p-methylbenzyl ester, monohydrochloride
CID 58072

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate (CID 23081254) is [4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate is O=C(OCc1ccc(C(F)(F)F)cc1)N1CCNCC1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
The InChIKey is ITOSIAICGRNHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c14-13(15,16)11-3-1-10(2-4-11)9-20-12(19)18-7-5-17-6-8-18/h1-4,17H,5-9H2.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
[4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate has a molecular weight of 288.27 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate is sourced from PubChem (CID 23081254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).