trichloromethyl (1S)-1-phenyl-3,4-dihydro-2H-isoquinoline-1-carboxylate

C17H14Cl3NO2 — CID 142541642

IUPACtrichloromethyl (1S)-1-phenyl-3,4-dihydro-2H-isoquinoline-1-carboxylate
SMILESO=C(OC(Cl)(Cl)Cl)[C@@]1(c2ccccc2)NCCc2ccccc21
InChIInChI=1S/C17H14Cl3NO2/c18-17(19,20)23-15(22)16(13-7-2-1-3-8-13)14-9-5-4-6-12(14)10-11-21-16/h1-9,21H,10-11H2/t16-/m0/s1
InChIKeyNGSMPPRKIAOFCJ-INIZCTEOSA-N
MW370.66 g/mol
LogP3.95
Rot. Bonds2

About trichloromethyl (1S)-1-phenyl-3,4-dihydro-2H-isoquinoline-1-carboxylate

trichloromethyl (1S)-1-phenyl-3,4-dihydro-2H-isoquinoline-1-carboxylate (PubChem CID 142541642) has the molecular formula C17H14Cl3NO2 and a molecular weight of 370.66 g/mol. Its IUPAC name is trichloromethyl (1S)-1-phenyl-3,4-dihydro-2H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Nametrichloromethyl (1S)-1-phenyl-3,4-dihydro-2H-isoquinoline-1-carboxylate
PubChem CID142541642
Molecular FormulaC17H14Cl3NO2
Molecular Weight370.66 g/mol
Exact Mass369.01
IUPAC Nametrichloromethyl (1S)-1-phenyl-3,4-dihydro-2H-isoquinoline-1-carboxylate
SMILESO=C(OC(Cl)(Cl)Cl)[C@@]1(c2ccccc2)NCCc2ccccc21
InChIInChI=1S/C17H14Cl3NO2/c18-17(19,20)23-15(22)16(13-7-2-1-3-8-13)14-9-5-4-6-12(14)10-11-21-16/h1-9,21H,10-11H2/t16-/m0/s1
InChIKeyNGSMPPRKIAOFCJ-INIZCTEOSA-N
XLogP3.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.66
LogP ≤ 53.95
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-phenyl-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride
CID 87238687
(1S)-1-(2-iodophenyl)-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride
CID 87238689
1,1-diphenyl-3,4-dihydro-2H-isoquinoline
CID 59396601
(1R)-1-methyl-1-phenyl-3,4-dihydro-2H-isoquinoline;hydrochloride
CID 10220811
1-methylsulfanyl-1-phenyl-3,4-dihydro-2H-isoquinoline
CID 141431344
1-(cyclopropanecarbonyl)-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
CID 134330861
1-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 114989948
[1-(aminomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]-phenylmethanone
CID 150708144
1,1-dimethoxy-3,4-dihydro-2H-isoquinoline
CID 66811083
tert-butyl 4-(5-bromo-1-carbamoyl-3,4-dihydro-2H-isoquinolin-1-yl)benzoate
CID 175006272
1,1-dimethyl-3,4-dihydro-2H-isoquinoline;hydrochloride
CID 67224173
bis[5-(4-chlorophenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] oxalate
CID 57168937

Frequently Asked Questions

What is the IUPAC name of trichloromethyl (1S)-1-phenyl-3,4-dihydro-2H-isoquinoline-1-carboxylate?
The IUPAC name of trichloromethyl (1S)-1-phenyl-3,4-dihydro-2H-isoquinoline-1-carboxylate (CID 142541642) is trichloromethyl (1S)-1-phenyl-3,4-dihydro-2H-isoquinoline-1-carboxylate.
What is the SMILES notation for trichloromethyl (1S)-1-phenyl-3,4-dihydro-2H-isoquinoline-1-carboxylate?
The canonical SMILES for trichloromethyl (1S)-1-phenyl-3,4-dihydro-2H-isoquinoline-1-carboxylate is O=C(OC(Cl)(Cl)Cl)[C@@]1(c2ccccc2)NCCc2ccccc21.
What is the InChIKey of trichloromethyl (1S)-1-phenyl-3,4-dihydro-2H-isoquinoline-1-carboxylate?
The InChIKey is NGSMPPRKIAOFCJ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H14Cl3NO2/c18-17(19,20)23-15(22)16(13-7-2-1-3-8-13)14-9-5-4-6-12(14)10-11-21-16/h1-9,21H,10-11H2/t16-/m0/s1.
What are the key properties of trichloromethyl (1S)-1-phenyl-3,4-dihydro-2H-isoquinoline-1-carboxylate?
trichloromethyl (1S)-1-phenyl-3,4-dihydro-2H-isoquinoline-1-carboxylate has a molecular weight of 370.66 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trichloromethyl (1S)-1-phenyl-3,4-dihydro-2H-isoquinoline-1-carboxylate is sourced from PubChem (CID 142541642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).