1-chloro-4-(difluoromethoxy)isoquinoline

C10H6ClF2NO — CID 150576638

IUPAC1-chloro-4-(difluoromethoxy)isoquinoline
SMILESFC(F)Oc1cnc(Cl)c2ccccc12
InChIInChI=1S/C10H6ClF2NO/c11-9-7-4-2-1-3-6(7)8(5-14-9)15-10(12)13/h1-5,10H
InChIKeyIMYLJFQZHJIPOU-UHFFFAOYSA-N
MW229.61 g/mol
LogP3.49
Rot. Bonds2

About 1-chloro-4-(difluoromethoxy)isoquinoline

1-chloro-4-(difluoromethoxy)isoquinoline (PubChem CID 150576638) has the molecular formula C10H6ClF2NO and a molecular weight of 229.61 g/mol. Its IUPAC name is 1-chloro-4-(difluoromethoxy)isoquinoline.

Molecular Properties

Compound Name1-chloro-4-(difluoromethoxy)isoquinoline
PubChem CID150576638
Molecular FormulaC10H6ClF2NO
Molecular Weight229.61 g/mol
Exact Mass229.01
IUPAC Name1-chloro-4-(difluoromethoxy)isoquinoline
SMILESFC(F)Oc1cnc(Cl)c2ccccc12
InChIInChI=1S/C10H6ClF2NO/c11-9-7-4-2-1-3-6(7)8(5-14-9)15-10(12)13/h1-5,10H
InChIKeyIMYLJFQZHJIPOU-UHFFFAOYSA-N
XLogP3.49
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.61
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(difluoromethoxy)isoquinoline?
The IUPAC name of 1-chloro-4-(difluoromethoxy)isoquinoline (CID 150576638) is 1-chloro-4-(difluoromethoxy)isoquinoline.
What is the SMILES notation for 1-chloro-4-(difluoromethoxy)isoquinoline?
The canonical SMILES for 1-chloro-4-(difluoromethoxy)isoquinoline is FC(F)Oc1cnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-4-(difluoromethoxy)isoquinoline?
The InChIKey is IMYLJFQZHJIPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2NO/c11-9-7-4-2-1-3-6(7)8(5-14-9)15-10(12)13/h1-5,10H.
What are the key properties of 1-chloro-4-(difluoromethoxy)isoquinoline?
1-chloro-4-(difluoromethoxy)isoquinoline has a molecular weight of 229.61 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(difluoromethoxy)isoquinoline is sourced from PubChem (CID 150576638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).