1-(2-chloro-4-fluorophenoxy)-4-(chloromethyl)isoquinoline

C16H10Cl2FNO — CID 106769449

IUPAC1-(2-chloro-4-fluorophenoxy)-4-(chloromethyl)isoquinoline
SMILESFc1ccc(Oc2ncc(CCl)c3ccccc23)c(Cl)c1
InChIInChI=1S/C16H10Cl2FNO/c17-8-10-9-20-16(13-4-2-1-3-12(10)13)21-15-6-5-11(19)7-14(15)18/h1-7,9H,8H2
InChIKeySLMTXMFGOZQZBC-UHFFFAOYSA-N
MW322.17 g/mol
LogP5.56
Rot. Bonds3

About 1-(2-chloro-4-fluorophenoxy)-4-(chloromethyl)isoquinoline

1-(2-chloro-4-fluorophenoxy)-4-(chloromethyl)isoquinoline (PubChem CID 106769449) has the molecular formula C16H10Cl2FNO and a molecular weight of 322.17 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenoxy)-4-(chloromethyl)isoquinoline.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenoxy)-4-(chloromethyl)isoquinoline
PubChem CID106769449
Molecular FormulaC16H10Cl2FNO
Molecular Weight322.17 g/mol
Exact Mass321.01
IUPAC Name1-(2-chloro-4-fluorophenoxy)-4-(chloromethyl)isoquinoline
SMILESFc1ccc(Oc2ncc(CCl)c3ccccc23)c(Cl)c1
InChIInChI=1S/C16H10Cl2FNO/c17-8-10-9-20-16(13-4-2-1-3-12(10)13)21-15-6-5-11(19)7-14(15)18/h1-7,9H,8H2
InChIKeySLMTXMFGOZQZBC-UHFFFAOYSA-N
XLogP5.56
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.17
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-chloro-4-fluorophenoxy)-4-(chloromethyl)isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2-chloro-4-fluorophenoxy)isoquinolin-4-yl]methanamine
CID 106777368
4-(chloromethyl)-1-(2,4-dichlorophenoxy)isoquinoline
CID 106769528
4-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)isoquinoline
CID 106769677
4-(chloromethyl)-1-(2-chloro-4-methylphenoxy)isoquinoline
CID 106769583
4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline
CID 106769460
4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline
CID 106769529
4-(chloromethyl)-1-(2,5-dichlorophenoxy)isoquinoline
CID 106769473
[1-(2-chlorophenoxy)isoquinolin-4-yl]methanamine
CID 106777391
4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)isoquinoline
CID 106769394
1-butoxy-4-(chloromethyl)isoquinoline
CID 106769446
1-chloro-3-(2-chloro-4-fluorophenoxy)-2-(chloromethyl)benzene
CID 63567494
5-bromo-2-(2-chloro-4-fluorophenoxy)pyridin-3-amine
CID 61228304

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenoxy)-4-(chloromethyl)isoquinoline?
The IUPAC name of 1-(2-chloro-4-fluorophenoxy)-4-(chloromethyl)isoquinoline (CID 106769449) is 1-(2-chloro-4-fluorophenoxy)-4-(chloromethyl)isoquinoline.
What is the SMILES notation for 1-(2-chloro-4-fluorophenoxy)-4-(chloromethyl)isoquinoline?
The canonical SMILES for 1-(2-chloro-4-fluorophenoxy)-4-(chloromethyl)isoquinoline is Fc1ccc(Oc2ncc(CCl)c3ccccc23)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-fluorophenoxy)-4-(chloromethyl)isoquinoline?
The InChIKey is SLMTXMFGOZQZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2FNO/c17-8-10-9-20-16(13-4-2-1-3-12(10)13)21-15-6-5-11(19)7-14(15)18/h1-7,9H,8H2.
What are the key properties of 1-(2-chloro-4-fluorophenoxy)-4-(chloromethyl)isoquinoline?
1-(2-chloro-4-fluorophenoxy)-4-(chloromethyl)isoquinoline has a molecular weight of 322.17 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenoxy)-4-(chloromethyl)isoquinoline is sourced from PubChem (CID 106769449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).