[4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate

C17H23F3N2O3 — CID 90755810

IUPAC[4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate
SMILESCCCCN1CCN(C(=O)OCc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H23F3N2O3/c1-2-3-8-21-9-11-22(12-10-21)16(23)24-13-14-4-6-15(7-5-14)25-17(18,19)20/h4-7H,2-3,8-13H2,1H3
InChIKeyIZCAKXHIHSPQNR-UHFFFAOYSA-N
MW360.38 g/mol
LogP3.64
Rot. Bonds6

About [4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate

[4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate (PubChem CID 90755810) has the molecular formula C17H23F3N2O3 and a molecular weight of 360.38 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate
PubChem CID90755810
Molecular FormulaC17H23F3N2O3
Molecular Weight360.38 g/mol
Exact Mass360.17
IUPAC Name[4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate
SMILESCCCCN1CCN(C(=O)OCc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H23F3N2O3/c1-2-3-8-21-9-11-22(12-10-21)16(23)24-13-14-4-6-15(7-5-14)25-17(18,19)20/h4-7H,2-3,8-13H2,1H3
InChIKeyIZCAKXHIHSPQNR-UHFFFAOYSA-N
XLogP3.64
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(trifluoromethoxy)phenyl]methyl 4-pentylpiperazine-1-carboxylate
CID 90968325
4-O-tert-butyl 1-O-[[4-(trifluoromethoxy)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 69141711
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
[4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate
CID 91165580
1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine
CID 90698540
[2-(trifluoromethyl)phenyl]methyl 4-pentylpiperazine-1-carboxylate
CID 91201426
5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] 1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 126720587
1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
1-(4-pentylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 70829829
1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 55746191
ethyl 4-hexylpiperazine-1-carboxylate
CID 78822686
1-O-tetradecyl 5-O-[[4-(trifluoromethoxy)phenyl]methyl] pentanedioate
CID 91708662

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate?
The IUPAC name of [4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate (CID 90755810) is [4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate is CCCCN1CCN(C(=O)OCc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate?
The InChIKey is IZCAKXHIHSPQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O3/c1-2-3-8-21-9-11-22(12-10-21)16(23)24-13-14-4-6-15(7-5-14)25-17(18,19)20/h4-7H,2-3,8-13H2,1H3.
What are the key properties of [4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate?
[4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate has a molecular weight of 360.38 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate is sourced from PubChem (CID 90755810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).