1-(3-bromo-5-fluorophenoxy)-3-(chloromethyl)isoquinoline

C16H10BrClFNO — CID 81314920

IUPAC1-(3-bromo-5-fluorophenoxy)-3-(chloromethyl)isoquinoline
SMILESFc1cc(Br)cc(Oc2nc(CCl)cc3ccccc23)c1
InChIInChI=1S/C16H10BrClFNO/c17-11-6-12(19)8-14(7-11)21-16-15-4-2-1-3-10(15)5-13(9-18)20-16/h1-8H,9H2
InChIKeyVXBLUBOAMSQHKP-UHFFFAOYSA-N
MW366.62 g/mol
LogP5.67
Rot. Bonds3

About 1-(3-bromo-5-fluorophenoxy)-3-(chloromethyl)isoquinoline

1-(3-bromo-5-fluorophenoxy)-3-(chloromethyl)isoquinoline (PubChem CID 81314920) has the molecular formula C16H10BrClFNO and a molecular weight of 366.62 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorophenoxy)-3-(chloromethyl)isoquinoline.

Molecular Properties

Compound Name1-(3-bromo-5-fluorophenoxy)-3-(chloromethyl)isoquinoline
PubChem CID81314920
Molecular FormulaC16H10BrClFNO
Molecular Weight366.62 g/mol
Exact Mass364.96
IUPAC Name1-(3-bromo-5-fluorophenoxy)-3-(chloromethyl)isoquinoline
SMILESFc1cc(Br)cc(Oc2nc(CCl)cc3ccccc23)c1
InChIInChI=1S/C16H10BrClFNO/c17-11-6-12(19)8-14(7-11)21-16-15-4-2-1-3-10(15)5-13(9-18)20-16/h1-8H,9H2
InChIKeyVXBLUBOAMSQHKP-UHFFFAOYSA-N
XLogP5.67
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-bromo-5-fluorophenoxy)-3-(chloromethyl)isoquinoline?
The IUPAC name of 1-(3-bromo-5-fluorophenoxy)-3-(chloromethyl)isoquinoline (CID 81314920) is 1-(3-bromo-5-fluorophenoxy)-3-(chloromethyl)isoquinoline.
What is the SMILES notation for 1-(3-bromo-5-fluorophenoxy)-3-(chloromethyl)isoquinoline?
The canonical SMILES for 1-(3-bromo-5-fluorophenoxy)-3-(chloromethyl)isoquinoline is Fc1cc(Br)cc(Oc2nc(CCl)cc3ccccc23)c1.
What is the InChIKey of 1-(3-bromo-5-fluorophenoxy)-3-(chloromethyl)isoquinoline?
The InChIKey is VXBLUBOAMSQHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClFNO/c17-11-6-12(19)8-14(7-11)21-16-15-4-2-1-3-10(15)5-13(9-18)20-16/h1-8H,9H2.
What are the key properties of 1-(3-bromo-5-fluorophenoxy)-3-(chloromethyl)isoquinoline?
1-(3-bromo-5-fluorophenoxy)-3-(chloromethyl)isoquinoline has a molecular weight of 366.62 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluorophenoxy)-3-(chloromethyl)isoquinoline is sourced from PubChem (CID 81314920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).