1-(1-bromoethyl)-3-(trifluoromethyl)isoquinoline

C12H9BrF3N — CID 174487146

IUPAC1-(1-bromoethyl)-3-(trifluoromethyl)isoquinoline
SMILESCC(Br)c1nc(C(F)(F)F)cc2ccccc12
InChIInChI=1S/C12H9BrF3N/c1-7(13)11-9-5-3-2-4-8(9)6-10(17-11)12(14,15)16/h2-7H,1H3
InChIKeyPFXFGBDRGSLDGC-UHFFFAOYSA-N
MW304.11 g/mol
LogP4.71
Rot. Bonds1

About 1-(1-bromoethyl)-3-(trifluoromethyl)isoquinoline

1-(1-bromoethyl)-3-(trifluoromethyl)isoquinoline (PubChem CID 174487146) has the molecular formula C12H9BrF3N and a molecular weight of 304.11 g/mol. Its IUPAC name is 1-(1-bromoethyl)-3-(trifluoromethyl)isoquinoline.

Molecular Properties

Compound Name1-(1-bromoethyl)-3-(trifluoromethyl)isoquinoline
PubChem CID174487146
Molecular FormulaC12H9BrF3N
Molecular Weight304.11 g/mol
Exact Mass302.99
IUPAC Name1-(1-bromoethyl)-3-(trifluoromethyl)isoquinoline
SMILESCC(Br)c1nc(C(F)(F)F)cc2ccccc12
InChIInChI=1S/C12H9BrF3N/c1-7(13)11-9-5-3-2-4-8(9)6-10(17-11)12(14,15)16/h2-7H,1H3
InChIKeyPFXFGBDRGSLDGC-UHFFFAOYSA-N
XLogP4.71
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.11
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethyl)-3-(trifluoromethyl)isoquinoline?
The IUPAC name of 1-(1-bromoethyl)-3-(trifluoromethyl)isoquinoline (CID 174487146) is 1-(1-bromoethyl)-3-(trifluoromethyl)isoquinoline.
What is the SMILES notation for 1-(1-bromoethyl)-3-(trifluoromethyl)isoquinoline?
The canonical SMILES for 1-(1-bromoethyl)-3-(trifluoromethyl)isoquinoline is CC(Br)c1nc(C(F)(F)F)cc2ccccc12.
What is the InChIKey of 1-(1-bromoethyl)-3-(trifluoromethyl)isoquinoline?
The InChIKey is PFXFGBDRGSLDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N/c1-7(13)11-9-5-3-2-4-8(9)6-10(17-11)12(14,15)16/h2-7H,1H3.
What are the key properties of 1-(1-bromoethyl)-3-(trifluoromethyl)isoquinoline?
1-(1-bromoethyl)-3-(trifluoromethyl)isoquinoline has a molecular weight of 304.11 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethyl)-3-(trifluoromethyl)isoquinoline is sourced from PubChem (CID 174487146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).