[2-(trifluoromethyl)phenyl]methyl 4-pentylpiperazine-1-carboxylate

C18H25F3N2O2 — CID 91201426

IUPAC[2-(trifluoromethyl)phenyl]methyl 4-pentylpiperazine-1-carboxylate
SMILESCCCCCN1CCN(C(=O)OCc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H25F3N2O2/c1-2-3-6-9-22-10-12-23(13-11-22)17(24)25-14-15-7-4-5-8-16(15)18(19,20)21/h4-5,7-8H,2-3,6,9-14H2,1H3
InChIKeyJVIWCYRIBFVJJS-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.15
Rot. Bonds6

About [2-(trifluoromethyl)phenyl]methyl 4-pentylpiperazine-1-carboxylate

[2-(trifluoromethyl)phenyl]methyl 4-pentylpiperazine-1-carboxylate (PubChem CID 91201426) has the molecular formula C18H25F3N2O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 4-pentylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl 4-pentylpiperazine-1-carboxylate
PubChem CID91201426
Molecular FormulaC18H25F3N2O2
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 4-pentylpiperazine-1-carboxylate
SMILESCCCCCN1CCN(C(=O)OCc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H25F3N2O2/c1-2-3-6-9-22-10-12-23(13-11-22)17(24)25-14-15-7-4-5-8-16(15)18(19,20)21/h4-5,7-8H,2-3,6,9-14H2,1H3
InChIKeyJVIWCYRIBFVJJS-UHFFFAOYSA-N
XLogP4.15
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-(trifluoromethyl)phenyl]methyl 4-pentylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
[4-(trifluoromethoxy)phenyl]methyl 4-pentylpiperazine-1-carboxylate
CID 90968325
4-butyl-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17185767
[4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate
CID 90755810
butyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569491
ethyl 4-hexylpiperazine-1-carboxylate
CID 78822686
1-methyl-4-[3-[2-(trifluoromethyl)phenyl]propyl]piperazine
CID 170862295
[2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate
CID 102335909
2-bromo-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone
CID 19004319
[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pentylpiperazin-1-yl)methanone
CID 174546049
1-(4-pentylpiperazin-1-yl)-2-phenylethanone
CID 113075097
benzyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569496

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl 4-pentylpiperazine-1-carboxylate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 4-pentylpiperazine-1-carboxylate (CID 91201426) is [2-(trifluoromethyl)phenyl]methyl 4-pentylpiperazine-1-carboxylate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 4-pentylpiperazine-1-carboxylate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 4-pentylpiperazine-1-carboxylate is CCCCCN1CCN(C(=O)OCc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 4-pentylpiperazine-1-carboxylate?
The InChIKey is JVIWCYRIBFVJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O2/c1-2-3-6-9-22-10-12-23(13-11-22)17(24)25-14-15-7-4-5-8-16(15)18(19,20)21/h4-5,7-8H,2-3,6,9-14H2,1H3.
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 4-pentylpiperazine-1-carboxylate?
[2-(trifluoromethyl)phenyl]methyl 4-pentylpiperazine-1-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]methyl 4-pentylpiperazine-1-carboxylate is sourced from PubChem (CID 91201426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).