4-chloro-1-(3,3-dimethylbutoxy)-7-fluoroisoquinoline

C15H17ClFNO — CID 70808021

IUPAC4-chloro-1-(3,3-dimethylbutoxy)-7-fluoroisoquinoline
SMILESCC(C)(C)CCOc1ncc(Cl)c2ccc(F)cc12
InChIInChI=1S/C15H17ClFNO/c1-15(2,3)6-7-19-14-12-8-10(17)4-5-11(12)13(16)9-18-14/h4-5,8-9H,6-7H2,1-3H3
InChIKeyKGYQYBRRVPGLSX-UHFFFAOYSA-N
MW281.76 g/mol
LogP4.84
Rot. Bonds3

About 4-chloro-1-(3,3-dimethylbutoxy)-7-fluoroisoquinoline

4-chloro-1-(3,3-dimethylbutoxy)-7-fluoroisoquinoline (PubChem CID 70808021) has the molecular formula C15H17ClFNO and a molecular weight of 281.76 g/mol. Its IUPAC name is 4-chloro-1-(3,3-dimethylbutoxy)-7-fluoroisoquinoline.

Molecular Properties

Compound Name4-chloro-1-(3,3-dimethylbutoxy)-7-fluoroisoquinoline
PubChem CID70808021
Molecular FormulaC15H17ClFNO
Molecular Weight281.76 g/mol
Exact Mass281.10
IUPAC Name4-chloro-1-(3,3-dimethylbutoxy)-7-fluoroisoquinoline
SMILESCC(C)(C)CCOc1ncc(Cl)c2ccc(F)cc12
InChIInChI=1S/C15H17ClFNO/c1-15(2,3)6-7-19-14-12-8-10(17)4-5-11(12)13(16)9-18-14/h4-5,8-9H,6-7H2,1-3H3
InChIKeyKGYQYBRRVPGLSX-UHFFFAOYSA-N
XLogP4.84
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3,3-dimethylbutoxy)-7-fluoroisoquinoline?
The IUPAC name of 4-chloro-1-(3,3-dimethylbutoxy)-7-fluoroisoquinoline (CID 70808021) is 4-chloro-1-(3,3-dimethylbutoxy)-7-fluoroisoquinoline.
What is the SMILES notation for 4-chloro-1-(3,3-dimethylbutoxy)-7-fluoroisoquinoline?
The canonical SMILES for 4-chloro-1-(3,3-dimethylbutoxy)-7-fluoroisoquinoline is CC(C)(C)CCOc1ncc(Cl)c2ccc(F)cc12.
What is the InChIKey of 4-chloro-1-(3,3-dimethylbutoxy)-7-fluoroisoquinoline?
The InChIKey is KGYQYBRRVPGLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO/c1-15(2,3)6-7-19-14-12-8-10(17)4-5-11(12)13(16)9-18-14/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 4-chloro-1-(3,3-dimethylbutoxy)-7-fluoroisoquinoline?
4-chloro-1-(3,3-dimethylbutoxy)-7-fluoroisoquinoline has a molecular weight of 281.76 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3,3-dimethylbutoxy)-7-fluoroisoquinoline is sourced from PubChem (CID 70808021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).