3-butyl-7-chloro-4-fluoroisoquinoline

C13H13ClFN — CID 138975061

IUPAC3-butyl-7-chloro-4-fluoroisoquinoline
SMILESCCCCc1ncc2cc(Cl)ccc2c1F
InChIInChI=1S/C13H13ClFN/c1-2-3-4-12-13(15)11-6-5-10(14)7-9(11)8-16-12/h5-8H,2-4H2,1H3
InChIKeyPPPHDIIHTHPHID-UHFFFAOYSA-N
MW237.71 g/mol
LogP4.37
Rot. Bonds3

About 3-butyl-7-chloro-4-fluoroisoquinoline

3-butyl-7-chloro-4-fluoroisoquinoline (PubChem CID 138975061) has the molecular formula C13H13ClFN and a molecular weight of 237.71 g/mol. Its IUPAC name is 3-butyl-7-chloro-4-fluoroisoquinoline.

Molecular Properties

Compound Name3-butyl-7-chloro-4-fluoroisoquinoline
PubChem CID138975061
Molecular FormulaC13H13ClFN
Molecular Weight237.71 g/mol
Exact Mass237.07
IUPAC Name3-butyl-7-chloro-4-fluoroisoquinoline
SMILESCCCCc1ncc2cc(Cl)ccc2c1F
InChIInChI=1S/C13H13ClFN/c1-2-3-4-12-13(15)11-6-5-10(14)7-9(11)8-16-12/h5-8H,2-4H2,1H3
InChIKeyPPPHDIIHTHPHID-UHFFFAOYSA-N
XLogP4.37
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.71
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(+-)-Chlorpheniramine
CID 2725
Dexchlorpheniramine
CID 33036
Rupatadine
CID 133017
4,7-Dichloroquinoline
CID 6866
6-Chloroquinoline
CID 69163
8-Chloroquinoline
CID 69139
3-Methylisoquinoline
CID 14306
(-)-Chlorpheniramine
CID 716121
4-Chloroquinoline
CID 69140
1-Methylisoquinoline
CID 15592
13-Chloro-2-(1-ethylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 10315110
2-(4'-Chlorobenzyl)pyridine
CID 78054

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-chloro-4-fluoroisoquinoline?
The IUPAC name of 3-butyl-7-chloro-4-fluoroisoquinoline (CID 138975061) is 3-butyl-7-chloro-4-fluoroisoquinoline.
What is the SMILES notation for 3-butyl-7-chloro-4-fluoroisoquinoline?
The canonical SMILES for 3-butyl-7-chloro-4-fluoroisoquinoline is CCCCc1ncc2cc(Cl)ccc2c1F.
What is the InChIKey of 3-butyl-7-chloro-4-fluoroisoquinoline?
The InChIKey is PPPHDIIHTHPHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN/c1-2-3-4-12-13(15)11-6-5-10(14)7-9(11)8-16-12/h5-8H,2-4H2,1H3.
What are the key properties of 3-butyl-7-chloro-4-fluoroisoquinoline?
3-butyl-7-chloro-4-fluoroisoquinoline has a molecular weight of 237.71 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-chloro-4-fluoroisoquinoline is sourced from PubChem (CID 138975061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).