3-chloro-8-fluoro-1-phenylmethoxyisoquinoline

C16H11ClFNO — CID 87692625

IUPAC3-chloro-8-fluoro-1-phenylmethoxyisoquinoline
SMILESFc1cccc2cc(Cl)nc(OCc3ccccc3)c12
InChIInChI=1S/C16H11ClFNO/c17-14-9-12-7-4-8-13(18)15(12)16(19-14)20-10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKeyBVBWAHFYXISMOB-UHFFFAOYSA-N
MW287.72 g/mol
LogP4.61
Rot. Bonds3

About 3-chloro-8-fluoro-1-phenylmethoxyisoquinoline

3-chloro-8-fluoro-1-phenylmethoxyisoquinoline (PubChem CID 87692625) has the molecular formula C16H11ClFNO and a molecular weight of 287.72 g/mol. Its IUPAC name is 3-chloro-8-fluoro-1-phenylmethoxyisoquinoline.

Molecular Properties

Compound Name3-chloro-8-fluoro-1-phenylmethoxyisoquinoline
PubChem CID87692625
Molecular FormulaC16H11ClFNO
Molecular Weight287.72 g/mol
Exact Mass287.05
IUPAC Name3-chloro-8-fluoro-1-phenylmethoxyisoquinoline
SMILESFc1cccc2cc(Cl)nc(OCc3ccccc3)c12
InChIInChI=1S/C16H11ClFNO/c17-14-9-12-7-4-8-13(18)15(12)16(19-14)20-10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKeyBVBWAHFYXISMOB-UHFFFAOYSA-N
XLogP4.61
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 54.61
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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Related Compounds

1,3-Dichloro-6-methoxyisoquinoline
CID 22250267
3-Chloro-1-methoxyisoquinoline
CID 20562895
2-(Benzyloxy)-6-chloro-4-iodopyridine
CID 86657057
3-Chloro-6-fluoro-1-methoxyisoquinoline
CID 86688284
4-Chloro-1-isoquinolinyl phenyl ether
CID 334053
2H-Pyrano(2,3-b)pyridine, 7-chloro-3,4-dihydro-
CID 56958303
6-Chloro-4-ethyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline
CID 138975138
6-Chloro-3-phenyl-4-prop-2-enyl-1-(2,2,2-trifluoroethoxy)isoquinoline
CID 138975139
6-Fluoro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline
CID 138975140
6-Chloro-4-methyl-3-phenyl-1-(2,2,2-trifluoroethoxy)isoquinoline
CID 139183147
4-Chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)quinoline
CID 162397073
3-Ethoxy-1-phenylisoquinoline
CID 12856286

Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-fluoro-1-phenylmethoxyisoquinoline?
The IUPAC name of 3-chloro-8-fluoro-1-phenylmethoxyisoquinoline (CID 87692625) is 3-chloro-8-fluoro-1-phenylmethoxyisoquinoline.
What is the SMILES notation for 3-chloro-8-fluoro-1-phenylmethoxyisoquinoline?
The canonical SMILES for 3-chloro-8-fluoro-1-phenylmethoxyisoquinoline is Fc1cccc2cc(Cl)nc(OCc3ccccc3)c12.
What is the InChIKey of 3-chloro-8-fluoro-1-phenylmethoxyisoquinoline?
The InChIKey is BVBWAHFYXISMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO/c17-14-9-12-7-4-8-13(18)15(12)16(19-14)20-10-11-5-2-1-3-6-11/h1-9H,10H2.
What are the key properties of 3-chloro-8-fluoro-1-phenylmethoxyisoquinoline?
3-chloro-8-fluoro-1-phenylmethoxyisoquinoline has a molecular weight of 287.72 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-fluoro-1-phenylmethoxyisoquinoline is sourced from PubChem (CID 87692625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).