1-(7-amino-8-chloro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone

C13H14ClF3N2O — CID 18382685

IUPAC1-(7-amino-8-chloro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESCC1(C)CN(C(=O)C(F)(F)F)Cc2c1ccc(N)c2Cl
InChIInChI=1S/C13H14ClF3N2O/c1-12(2)6-19(11(20)13(15,16)17)5-7-8(12)3-4-9(18)10(7)14/h3-4H,5-6,18H2,1-2H3
InChIKeyFEQMGGCKJBKLLV-UHFFFAOYSA-N
MW306.72 g/mol
LogP3.10
Rot. Bonds

About 1-(7-amino-8-chloro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone

1-(7-amino-8-chloro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 18382685) has the molecular formula C13H14ClF3N2O and a molecular weight of 306.72 g/mol. Its IUPAC name is 1-(7-amino-8-chloro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(7-amino-8-chloro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone
PubChem CID18382685
Molecular FormulaC13H14ClF3N2O
Molecular Weight306.72 g/mol
Exact Mass306.07
IUPAC Name1-(7-amino-8-chloro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESCC1(C)CN(C(=O)C(F)(F)F)Cc2c1ccc(N)c2Cl
InChIInChI=1S/C13H14ClF3N2O/c1-12(2)6-19(11(20)13(15,16)17)5-7-8(12)3-4-9(18)10(7)14/h3-4H,5-6,18H2,1-2H3
InChIKeyFEQMGGCKJBKLLV-UHFFFAOYSA-N
XLogP3.10
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-amino-8-chloro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(7-amino-8-chloro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone (CID 18382685) is 1-(7-amino-8-chloro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(7-amino-8-chloro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(7-amino-8-chloro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone is CC1(C)CN(C(=O)C(F)(F)F)Cc2c1ccc(N)c2Cl.
What is the InChIKey of 1-(7-amino-8-chloro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is FEQMGGCKJBKLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O/c1-12(2)6-19(11(20)13(15,16)17)5-7-8(12)3-4-9(18)10(7)14/h3-4H,5-6,18H2,1-2H3.
What are the key properties of 1-(7-amino-8-chloro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone?
1-(7-amino-8-chloro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 306.72 g/mol, XLogP of 3.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-8-chloro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 18382685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).