2,2,2-trichloroethyl N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbamate;hydrochloride

C12H14Cl4N2O2 — CID 140772815

IUPAC2,2,2-trichloroethyl N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbamate;hydrochloride
SMILESCl.O=C(Nc1ccc2c(c1)CCNC2)OCC(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl3N2O2.ClH/c13-12(14,15)7-19-11(18)17-10-2-1-9-6-16-4-3-8(9)5-10;/h1-2,5,16H,3-4,6-7H2,(H,17,18);1H
InChIKeyCYFGPYOJPPMCPY-UHFFFAOYSA-N
MW360.07 g/mol
LogP3.67
Rot. Bonds2

About 2,2,2-trichloroethyl N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbamate;hydrochloride

2,2,2-trichloroethyl N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbamate;hydrochloride (PubChem CID 140772815) has the molecular formula C12H14Cl4N2O2 and a molecular weight of 360.07 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbamate;hydrochloride.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbamate;hydrochloride
PubChem CID140772815
Molecular FormulaC12H14Cl4N2O2
Molecular Weight360.07 g/mol
Exact Mass357.98
IUPAC Name2,2,2-trichloroethyl N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbamate;hydrochloride
SMILESCl.O=C(Nc1ccc2c(c1)CCNC2)OCC(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl3N2O2.ClH/c13-12(14,15)7-19-11(18)17-10-2-1-9-6-16-4-3-8(9)5-10;/h1-2,5,16H,3-4,6-7H2,(H,17,18);1H
InChIKeyCYFGPYOJPPMCPY-UHFFFAOYSA-N
XLogP3.67
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.07
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-3-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)butanamide;hydrochloride
CID 122447433
4-(2-aminoethoxy)-3,5-dichloro-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 70314162
1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 66935505
1-propan-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 66935877
2,2,2-trichloroethyl N-[4-(2-aminocyclopropyl)phenyl]carbamate
CID 174804103
1-(cyclohexylmethyl)-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 66936252
tert-butyl N-(2,3-dihydro-1H-isoindol-5-yl)carbamate
CID 67369231
tert-butyl N-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)carbamate
CID 83825841
2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide;hydrochloride
CID 119581054
1-[3-(difluoromethoxy)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea;hydrochloride
CID 66935452
N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103806990
1-(4-fluorophenyl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
CID 63901955

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbamate;hydrochloride?
The IUPAC name of 2,2,2-trichloroethyl N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbamate;hydrochloride (CID 140772815) is 2,2,2-trichloroethyl N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbamate;hydrochloride.
What is the SMILES notation for 2,2,2-trichloroethyl N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbamate;hydrochloride?
The canonical SMILES for 2,2,2-trichloroethyl N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbamate;hydrochloride is Cl.O=C(Nc1ccc2c(c1)CCNC2)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbamate;hydrochloride?
The InChIKey is CYFGPYOJPPMCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3N2O2.ClH/c13-12(14,15)7-19-11(18)17-10-2-1-9-6-16-4-3-8(9)5-10;/h1-2,5,16H,3-4,6-7H2,(H,17,18);1H.
What are the key properties of 2,2,2-trichloroethyl N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbamate;hydrochloride?
2,2,2-trichloroethyl N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbamate;hydrochloride has a molecular weight of 360.07 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbamate;hydrochloride is sourced from PubChem (CID 140772815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).