[4-methyl-3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate

C14H17F3N2O2 — CID 66720556

IUPAC[4-methyl-3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C14H17F3N2O2/c1-10-2-3-11(8-12(10)14(15,16)17)9-21-13(20)19-6-4-18-5-7-19/h2-3,8,18H,4-7,9H2,1H3
InChIKeyFAIRTFNEFFQMDO-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.56
Rot. Bonds2

About [4-methyl-3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate

[4-methyl-3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate (PubChem CID 66720556) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is [4-methyl-3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-methyl-3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
PubChem CID66720556
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name[4-methyl-3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C14H17F3N2O2/c1-10-2-3-11(8-12(10)14(15,16)17)9-21-13(20)19-6-4-18-5-7-19/h2-3,8,18H,4-7,9H2,1H3
InChIKeyFAIRTFNEFFQMDO-UHFFFAOYSA-N
XLogP2.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
CID 87123270
[4-chloro-3-(trifluoromethoxy)phenyl]methyl piperazine-1-carboxylate
CID 66720697
(4-tert-butylphenyl)methyl piperazine-1-carboxylate
CID 69141163
(4-hydroxyphenyl)methyl piperazine-1-carboxylate
CID 141088102
(3-methoxyphenyl)methyl piperazine-1-carboxylate
CID 69142530
[4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate
CID 91165580
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
(3,5-dimethoxyphenyl)methyl piperazine-1-carboxylate
CID 66720576
(2,4,6-trimethylphenyl)methyl 1,4-diazepane-1-carboxylate
CID 90924240
[2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
CID 153280171
(4-chloro-2-fluorophenyl)methyl piperazine-1-carboxylate
CID 66720606
4-O-(naphthalen-2-ylmethyl) 1-O-[[4-(trifluoromethyl)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 101044684

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
The IUPAC name of [4-methyl-3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate (CID 66720556) is [4-methyl-3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate.
What is the SMILES notation for [4-methyl-3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
The canonical SMILES for [4-methyl-3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate is Cc1ccc(COC(=O)N2CCNCC2)cc1C(F)(F)F.
What is the InChIKey of [4-methyl-3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
The InChIKey is FAIRTFNEFFQMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-10-2-3-11(8-12(10)14(15,16)17)9-21-13(20)19-6-4-18-5-7-19/h2-3,8,18H,4-7,9H2,1H3.
What are the key properties of [4-methyl-3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
[4-methyl-3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate has a molecular weight of 302.30 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate is sourced from PubChem (CID 66720556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).