5-fluoro-3-methyl-3-propyl-4H-isoquinoline

C13H16FN — CID 141297371

IUPAC5-fluoro-3-methyl-3-propyl-4H-isoquinoline
SMILESCCCC1(C)Cc2c(F)cccc2C=N1
InChIInChI=1S/C13H16FN/c1-3-7-13(2)8-11-10(9-15-13)5-4-6-12(11)14/h4-6,9H,3,7-8H2,1-2H3
InChIKeyJVZZHBVPXKEQDA-UHFFFAOYSA-N
MW205.28 g/mol
LogP3.36
Rot. Bonds2

About 5-fluoro-3-methyl-3-propyl-4H-isoquinoline

5-fluoro-3-methyl-3-propyl-4H-isoquinoline (PubChem CID 141297371) has the molecular formula C13H16FN and a molecular weight of 205.28 g/mol. Its IUPAC name is 5-fluoro-3-methyl-3-propyl-4H-isoquinoline.

Molecular Properties

Compound Name5-fluoro-3-methyl-3-propyl-4H-isoquinoline
PubChem CID141297371
Molecular FormulaC13H16FN
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC Name5-fluoro-3-methyl-3-propyl-4H-isoquinoline
SMILESCCCC1(C)Cc2c(F)cccc2C=N1
InChIInChI=1S/C13H16FN/c1-3-7-13(2)8-11-10(9-15-13)5-4-6-12(11)14/h4-6,9H,3,7-8H2,1-2H3
InChIKeyJVZZHBVPXKEQDA-UHFFFAOYSA-N
XLogP3.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-3-propyl-4H-isoquinoline?
The IUPAC name of 5-fluoro-3-methyl-3-propyl-4H-isoquinoline (CID 141297371) is 5-fluoro-3-methyl-3-propyl-4H-isoquinoline.
What is the SMILES notation for 5-fluoro-3-methyl-3-propyl-4H-isoquinoline?
The canonical SMILES for 5-fluoro-3-methyl-3-propyl-4H-isoquinoline is CCCC1(C)Cc2c(F)cccc2C=N1.
What is the InChIKey of 5-fluoro-3-methyl-3-propyl-4H-isoquinoline?
The InChIKey is JVZZHBVPXKEQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN/c1-3-7-13(2)8-11-10(9-15-13)5-4-6-12(11)14/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of 5-fluoro-3-methyl-3-propyl-4H-isoquinoline?
5-fluoro-3-methyl-3-propyl-4H-isoquinoline has a molecular weight of 205.28 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-3-propyl-4H-isoquinoline is sourced from PubChem (CID 141297371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).