4-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)isoquinoline

C17H13ClFNO — CID 106769677

IUPAC4-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)isoquinoline
SMILESCc1ccc(F)cc1Oc1ncc(CCl)c2ccccc12
InChIInChI=1S/C17H13ClFNO/c1-11-6-7-13(19)8-16(11)21-17-15-5-3-2-4-14(15)12(9-18)10-20-17/h2-8,10H,9H2,1H3
InChIKeyADTZTDRSOGVOTR-UHFFFAOYSA-N
MW301.75 g/mol
LogP5.21
Rot. Bonds3

About 4-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)isoquinoline

4-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)isoquinoline (PubChem CID 106769677) has the molecular formula C17H13ClFNO and a molecular weight of 301.75 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)isoquinoline.

Molecular Properties

Compound Name4-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)isoquinoline
PubChem CID106769677
Molecular FormulaC17H13ClFNO
Molecular Weight301.75 g/mol
Exact Mass301.07
IUPAC Name4-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)isoquinoline
SMILESCc1ccc(F)cc1Oc1ncc(CCl)c2ccccc12
InChIInChI=1S/C17H13ClFNO/c1-11-6-7-13(19)8-16(11)21-17-15-5-3-2-4-14(15)12(9-18)10-20-17/h2-8,10H,9H2,1H3
InChIKeyADTZTDRSOGVOTR-UHFFFAOYSA-N
XLogP5.21
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.75
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-fluorophenoxy)-4-(chloromethyl)isoquinoline
CID 106769449
4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline
CID 106769529
4-(chloromethyl)-1-(2-chloro-4-methylphenoxy)isoquinoline
CID 106769583
4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline
CID 106769460
4-(chloromethyl)-1-(2,4-dichlorophenoxy)isoquinoline
CID 106769528
4-(chloromethyl)-1-(2,5-dichlorophenoxy)isoquinoline
CID 106769473
[1-(2-chloro-4-fluorophenoxy)isoquinolin-4-yl]methanamine
CID 106777368
2-(chloromethyl)-4-fluoro-1-(5-fluoro-2-methylphenoxy)benzene
CID 102989965
[1-(2-fluoro-3-methylphenoxy)isoquinolin-4-yl]methanamine
CID 107660852
2-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)-4-methylbenzene
CID 114054837
4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)isoquinoline
CID 106769394
1-butoxy-4-(chloromethyl)isoquinoline
CID 106769446

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)isoquinoline?
The IUPAC name of 4-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)isoquinoline (CID 106769677) is 4-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)isoquinoline.
What is the SMILES notation for 4-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)isoquinoline?
The canonical SMILES for 4-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)isoquinoline is Cc1ccc(F)cc1Oc1ncc(CCl)c2ccccc12.
What is the InChIKey of 4-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)isoquinoline?
The InChIKey is ADTZTDRSOGVOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO/c1-11-6-7-13(19)8-16(11)21-17-15-5-3-2-4-14(15)12(9-18)10-20-17/h2-8,10H,9H2,1H3.
What are the key properties of 4-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)isoquinoline?
4-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)isoquinoline has a molecular weight of 301.75 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)isoquinoline is sourced from PubChem (CID 106769677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).