1-chloro-6-[(2,2-difluorocyclopropyl)methoxy]isoquinoline

C13H10ClF2NO — CID 170435673

IUPAC1-chloro-6-[(2,2-difluorocyclopropyl)methoxy]isoquinoline
SMILESFC1(F)CC1COc1ccc2c(Cl)nccc2c1
InChIInChI=1S/C13H10ClF2NO/c14-12-11-2-1-10(5-8(11)3-4-17-12)18-7-9-6-13(9,15)16/h1-5,9H,6-7H2
InChIKeyCCNKETRZYAXUGK-UHFFFAOYSA-N
MW269.68 g/mol
LogP3.92
Rot. Bonds3

About 1-chloro-6-[(2,2-difluorocyclopropyl)methoxy]isoquinoline

1-chloro-6-[(2,2-difluorocyclopropyl)methoxy]isoquinoline (PubChem CID 170435673) has the molecular formula C13H10ClF2NO and a molecular weight of 269.68 g/mol. Its IUPAC name is 1-chloro-6-[(2,2-difluorocyclopropyl)methoxy]isoquinoline.

Molecular Properties

Compound Name1-chloro-6-[(2,2-difluorocyclopropyl)methoxy]isoquinoline
PubChem CID170435673
Molecular FormulaC13H10ClF2NO
Molecular Weight269.68 g/mol
Exact Mass269.04
IUPAC Name1-chloro-6-[(2,2-difluorocyclopropyl)methoxy]isoquinoline
SMILESFC1(F)CC1COc1ccc2c(Cl)nccc2c1
InChIInChI=1S/C13H10ClF2NO/c14-12-11-2-1-10(5-8(11)3-4-17-12)18-7-9-6-13(9,15)16/h1-5,9H,6-7H2
InChIKeyCCNKETRZYAXUGK-UHFFFAOYSA-N
XLogP3.92
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 53.92
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-6-[(2,2-difluorocyclopropyl)methoxy]isoquinoline?
The IUPAC name of 1-chloro-6-[(2,2-difluorocyclopropyl)methoxy]isoquinoline (CID 170435673) is 1-chloro-6-[(2,2-difluorocyclopropyl)methoxy]isoquinoline.
What is the SMILES notation for 1-chloro-6-[(2,2-difluorocyclopropyl)methoxy]isoquinoline?
The canonical SMILES for 1-chloro-6-[(2,2-difluorocyclopropyl)methoxy]isoquinoline is FC1(F)CC1COc1ccc2c(Cl)nccc2c1.
What is the InChIKey of 1-chloro-6-[(2,2-difluorocyclopropyl)methoxy]isoquinoline?
The InChIKey is CCNKETRZYAXUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2NO/c14-12-11-2-1-10(5-8(11)3-4-17-12)18-7-9-6-13(9,15)16/h1-5,9H,6-7H2.
What are the key properties of 1-chloro-6-[(2,2-difluorocyclopropyl)methoxy]isoquinoline?
1-chloro-6-[(2,2-difluorocyclopropyl)methoxy]isoquinoline has a molecular weight of 269.68 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-[(2,2-difluorocyclopropyl)methoxy]isoquinoline is sourced from PubChem (CID 170435673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).