[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'}

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Related Compounds

4-[[[3,5-Bis(trifluoromethyl)benzyl]oxy]methyl]-4-phenylpiperidine-1-carboxylic acid tert-butyl ester
CID 10369316
benzyl N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamate
CID 46877990
N-methyl-2-[4-[[2-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanamine
CID 134142051
Phenylmethyl 3-amino-1-piperidinecarboxylate
CID 2756612
Benzyl 4-methylidenepiperidine-1-carboxylate
CID 15519136
tert-Butyl 4-(benzyloxy)piperidine-1-carboxylate
CID 11694980
Benzyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate
CID 12954053
Benzyl cyanomethyl(4-(piperidin-1-yl)butyl)carbamate
CID 46881925
Benzyl piperidine-1-carboxylate
CID 228749
1-Piperazinepropanol, 4-methyl-alpha-phenyl-, acetate (ester)
CID 3073532
(R)-1-Cbz-3-aminopiperidine
CID 1514177
Benzyl 2-(aminomethyl)piperidine-1-carboxylate
CID 2756487

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).