3-phenyl-2-prop-2-enyl-1-(trichloromethyl)-1H-isoquinoline

C19H16Cl3N — CID 101410160

IUPAC3-phenyl-2-prop-2-enyl-1-(trichloromethyl)-1H-isoquinoline
SMILESC=CCN1C(c2ccccc2)=Cc2ccccc2C1C(Cl)(Cl)Cl
InChIInChI=1S/C19H16Cl3N/c1-2-12-23-17(14-8-4-3-5-9-14)13-15-10-6-7-11-16(15)18(23)19(20,21)22/h2-11,13,18H,1,12H2
InChIKeyGGRUZGOSVPDIFM-UHFFFAOYSA-N
MW364.70 g/mol
LogP6.10
Rot. Bonds3

About 3-phenyl-2-prop-2-enyl-1-(trichloromethyl)-1H-isoquinoline

3-phenyl-2-prop-2-enyl-1-(trichloromethyl)-1H-isoquinoline (PubChem CID 101410160) has the molecular formula C19H16Cl3N and a molecular weight of 364.70 g/mol. Its IUPAC name is 3-phenyl-2-prop-2-enyl-1-(trichloromethyl)-1H-isoquinoline.

Molecular Properties

Compound Name3-phenyl-2-prop-2-enyl-1-(trichloromethyl)-1H-isoquinoline
PubChem CID101410160
Molecular FormulaC19H16Cl3N
Molecular Weight364.70 g/mol
Exact Mass363.03
IUPAC Name3-phenyl-2-prop-2-enyl-1-(trichloromethyl)-1H-isoquinoline
SMILESC=CCN1C(c2ccccc2)=Cc2ccccc2C1C(Cl)(Cl)Cl
InChIInChI=1S/C19H16Cl3N/c1-2-12-23-17(14-8-4-3-5-9-14)13-15-10-6-7-11-16(15)18(23)19(20,21)22/h2-11,13,18H,1,12H2
InChIKeyGGRUZGOSVPDIFM-UHFFFAOYSA-N
XLogP6.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.70
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-prop-2-enyl-1-(trichloromethyl)-1H-isoquinoline?
The IUPAC name of 3-phenyl-2-prop-2-enyl-1-(trichloromethyl)-1H-isoquinoline (CID 101410160) is 3-phenyl-2-prop-2-enyl-1-(trichloromethyl)-1H-isoquinoline.
What is the SMILES notation for 3-phenyl-2-prop-2-enyl-1-(trichloromethyl)-1H-isoquinoline?
The canonical SMILES for 3-phenyl-2-prop-2-enyl-1-(trichloromethyl)-1H-isoquinoline is C=CCN1C(c2ccccc2)=Cc2ccccc2C1C(Cl)(Cl)Cl.
What is the InChIKey of 3-phenyl-2-prop-2-enyl-1-(trichloromethyl)-1H-isoquinoline?
The InChIKey is GGRUZGOSVPDIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3N/c1-2-12-23-17(14-8-4-3-5-9-14)13-15-10-6-7-11-16(15)18(23)19(20,21)22/h2-11,13,18H,1,12H2.
What are the key properties of 3-phenyl-2-prop-2-enyl-1-(trichloromethyl)-1H-isoquinoline?
3-phenyl-2-prop-2-enyl-1-(trichloromethyl)-1H-isoquinoline has a molecular weight of 364.70 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-prop-2-enyl-1-(trichloromethyl)-1H-isoquinoline is sourced from PubChem (CID 101410160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).