2,2,2-trichloroethyl N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamate

C16H18Cl3F3N2O2 — CID 159497359

IUPAC2,2,2-trichloroethyl N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cc(CN2CCCCC2)cc(C(F)(F)F)c1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H18Cl3F3N2O2/c17-15(18,19)10-26-14(25)23-13-7-11(6-12(8-13)16(20,21)22)9-24-4-2-1-3-5-24/h6-8H,1-5,9-10H2,(H,23,25)
InChIKeyLYYJKBQCKAEXFO-UHFFFAOYSA-N
MW433.69 g/mol
LogP5.61
Rot. Bonds4

About 2,2,2-trichloroethyl N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamate

2,2,2-trichloroethyl N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 159497359) has the molecular formula C16H18Cl3F3N2O2 and a molecular weight of 433.69 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamate
PubChem CID159497359
Molecular FormulaC16H18Cl3F3N2O2
Molecular Weight433.69 g/mol
Exact Mass432.04
IUPAC Name2,2,2-trichloroethyl N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cc(CN2CCCCC2)cc(C(F)(F)F)c1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H18Cl3F3N2O2/c17-15(18,19)10-26-14(25)23-13-7-11(6-12(8-13)16(20,21)22)9-24-4-2-1-3-5-24/h6-8H,1-5,9-10H2,(H,23,25)
InChIKeyLYYJKBQCKAEXFO-UHFFFAOYSA-N
XLogP5.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.69
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 87929151
phenyl N-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamate
CID 118233827
2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 16608496
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetamide
CID 112801308
N-methyl-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
CID 123362955
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 120605581
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2-oxoazocan-1-yl)acetamide
CID 120605649
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexanecarboxamide;hydrochloride
CID 120605580
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 87929233
2-hydroxyethyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate
CID 79345593
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclobutanecarboxamide
CID 120605415
[3-fluoro-5-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate
CID 66720623

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamate (CID 159497359) is 2,2,2-trichloroethyl N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamate is O=C(Nc1cc(CN2CCCCC2)cc(C(F)(F)F)c1)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamate?
The InChIKey is LYYJKBQCKAEXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl3F3N2O2/c17-15(18,19)10-26-14(25)23-13-7-11(6-12(8-13)16(20,21)22)9-24-4-2-1-3-5-24/h6-8H,1-5,9-10H2,(H,23,25).
What are the key properties of 2,2,2-trichloroethyl N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamate?
2,2,2-trichloroethyl N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 433.69 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 159497359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).