4-chloro-7-fluoro-1-(3-methylbutoxy)isoquinoline

C14H15ClFNO — CID 147941878

IUPAC4-chloro-7-fluoro-1-(3-methylbutoxy)isoquinoline
SMILESCC(C)CCOc1ncc(Cl)c2ccc(F)cc12
InChIInChI=1S/C14H15ClFNO/c1-9(2)5-6-18-14-12-7-10(16)3-4-11(12)13(15)8-17-14/h3-4,7-9H,5-6H2,1-2H3
InChIKeyILXLMRNRASJSCO-UHFFFAOYSA-N
MW267.73 g/mol
LogP4.45
Rot. Bonds4

About 4-chloro-7-fluoro-1-(3-methylbutoxy)isoquinoline

4-chloro-7-fluoro-1-(3-methylbutoxy)isoquinoline (PubChem CID 147941878) has the molecular formula C14H15ClFNO and a molecular weight of 267.73 g/mol. Its IUPAC name is 4-chloro-7-fluoro-1-(3-methylbutoxy)isoquinoline.

Molecular Properties

Compound Name4-chloro-7-fluoro-1-(3-methylbutoxy)isoquinoline
PubChem CID147941878
Molecular FormulaC14H15ClFNO
Molecular Weight267.73 g/mol
Exact Mass267.08
IUPAC Name4-chloro-7-fluoro-1-(3-methylbutoxy)isoquinoline
SMILESCC(C)CCOc1ncc(Cl)c2ccc(F)cc12
InChIInChI=1S/C14H15ClFNO/c1-9(2)5-6-18-14-12-7-10(16)3-4-11(12)13(15)8-17-14/h3-4,7-9H,5-6H2,1-2H3
InChIKeyILXLMRNRASJSCO-UHFFFAOYSA-N
XLogP4.45
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.73
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-fluoro-1-(3-methylbutoxy)isoquinoline?
The IUPAC name of 4-chloro-7-fluoro-1-(3-methylbutoxy)isoquinoline (CID 147941878) is 4-chloro-7-fluoro-1-(3-methylbutoxy)isoquinoline.
What is the SMILES notation for 4-chloro-7-fluoro-1-(3-methylbutoxy)isoquinoline?
The canonical SMILES for 4-chloro-7-fluoro-1-(3-methylbutoxy)isoquinoline is CC(C)CCOc1ncc(Cl)c2ccc(F)cc12.
What is the InChIKey of 4-chloro-7-fluoro-1-(3-methylbutoxy)isoquinoline?
The InChIKey is ILXLMRNRASJSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO/c1-9(2)5-6-18-14-12-7-10(16)3-4-11(12)13(15)8-17-14/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 4-chloro-7-fluoro-1-(3-methylbutoxy)isoquinoline?
4-chloro-7-fluoro-1-(3-methylbutoxy)isoquinoline has a molecular weight of 267.73 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-fluoro-1-(3-methylbutoxy)isoquinoline is sourced from PubChem (CID 147941878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).