1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidine;methyl cyclopent-3-ene-1-carboxylate;trifluoromethylbenzene

C28H30F9NO2 — CID 143215785

IUPAC1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidine;methyl cyclopent-3-ene-1-carboxylate;trifluoromethylbenzene
SMILESCOC(=O)C1CC=CC1.FC(F)(F)c1ccc(C(F)(F)F)c(CN2CCCCC2)c1.FC(F)(F)c1ccccc1
InChIInChI=1S/C14H15F6N.C7H5F3.C7H10O2/c15-13(16,17)11-4-5-12(14(18,19)20)10(8-11)9-21-6-2-1-3-7-21;8-7(9,10)6-4-2-1-3-5-6;1-9-7(8)6-4-2-3-5-6/h4-5,8H,1-3,6-7,9H2;1-5H;2-3,6H,4-5H2,1H3
InChIKeyUAOLIKFOTKZRKC-UHFFFAOYSA-N
MW583.54 g/mol
LogP8.54
Rot. Bonds3

About 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidine;methyl cyclopent-3-ene-1-carboxylate;trifluoromethylbenzene

1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidine;methyl cyclopent-3-ene-1-carboxylate;trifluoromethylbenzene (PubChem CID 143215785) has the molecular formula C28H30F9NO2 and a molecular weight of 583.54 g/mol. Its IUPAC name is 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidine;methyl cyclopent-3-ene-1-carboxylate;trifluoromethylbenzene.

Molecular Properties

Compound Name1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidine;methyl cyclopent-3-ene-1-carboxylate;trifluoromethylbenzene
PubChem CID143215785
Molecular FormulaC28H30F9NO2
Molecular Weight583.54 g/mol
Exact Mass583.21
IUPAC Name1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidine;methyl cyclopent-3-ene-1-carboxylate;trifluoromethylbenzene
SMILESCOC(=O)C1CC=CC1.FC(F)(F)c1ccc(C(F)(F)F)c(CN2CCCCC2)c1.FC(F)(F)c1ccccc1
InChIInChI=1S/C14H15F6N.C7H5F3.C7H10O2/c15-13(16,17)11-4-5-12(14(18,19)20)10(8-11)9-21-6-2-1-3-7-21;8-7(9,10)6-4-2-1-3-5-6;1-9-7(8)6-4-2-3-5-6/h4-5,8H,1-3,6-7,9H2;1-5H;2-3,6H,4-5H2,1H3
InChIKeyUAOLIKFOTKZRKC-UHFFFAOYSA-N
XLogP8.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.54
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidine;methyl cyclopent-3-ene-1-carboxylate;trifluoromethylbenzene?
The IUPAC name of 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidine;methyl cyclopent-3-ene-1-carboxylate;trifluoromethylbenzene (CID 143215785) is 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidine;methyl cyclopent-3-ene-1-carboxylate;trifluoromethylbenzene.
What is the SMILES notation for 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidine;methyl cyclopent-3-ene-1-carboxylate;trifluoromethylbenzene?
The canonical SMILES for 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidine;methyl cyclopent-3-ene-1-carboxylate;trifluoromethylbenzene is COC(=O)C1CC=CC1.FC(F)(F)c1ccc(C(F)(F)F)c(CN2CCCCC2)c1.FC(F)(F)c1ccccc1.
What is the InChIKey of 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidine;methyl cyclopent-3-ene-1-carboxylate;trifluoromethylbenzene?
The InChIKey is UAOLIKFOTKZRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F6N.C7H5F3.C7H10O2/c15-13(16,17)11-4-5-12(14(18,19)20)10(8-11)9-21-6-2-1-3-7-21;8-7(9,10)6-4-2-1-3-5-6;1-9-7(8)6-4-2-3-5-6/h4-5,8H,1-3,6-7,9H2;1-5H;2-3,6H,4-5H2,1H3.
What are the key properties of 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidine;methyl cyclopent-3-ene-1-carboxylate;trifluoromethylbenzene?
1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidine;methyl cyclopent-3-ene-1-carboxylate;trifluoromethylbenzene has a molecular weight of 583.54 g/mol, XLogP of 8.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidine;methyl cyclopent-3-ene-1-carboxylate;trifluoromethylbenzene is sourced from PubChem (CID 143215785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).