8-methoxy-1-(4,4,4-trifluorobutyl)isoquinoline

C14H14F3NO — CID 162752919

IUPAC8-methoxy-1-(4,4,4-trifluorobutyl)isoquinoline
SMILESCOc1cccc2ccnc(CCCC(F)(F)F)c12
InChIInChI=1S/C14H14F3NO/c1-19-12-6-2-4-10-7-9-18-11(13(10)12)5-3-8-14(15,16)17/h2,4,6-7,9H,3,5,8H2,1H3
InChIKeyIMYADOFQTFRMDH-UHFFFAOYSA-N
MW269.27 g/mol
LogP4.13
Rot. Bonds4

About 8-methoxy-1-(4,4,4-trifluorobutyl)isoquinoline

8-methoxy-1-(4,4,4-trifluorobutyl)isoquinoline (PubChem CID 162752919) has the molecular formula C14H14F3NO and a molecular weight of 269.27 g/mol. Its IUPAC name is 8-methoxy-1-(4,4,4-trifluorobutyl)isoquinoline.

Molecular Properties

Compound Name8-methoxy-1-(4,4,4-trifluorobutyl)isoquinoline
PubChem CID162752919
Molecular FormulaC14H14F3NO
Molecular Weight269.27 g/mol
Exact Mass269.10
IUPAC Name8-methoxy-1-(4,4,4-trifluorobutyl)isoquinoline
SMILESCOc1cccc2ccnc(CCCC(F)(F)F)c12
InChIInChI=1S/C14H14F3NO/c1-19-12-6-2-4-10-7-9-18-11(13(10)12)5-3-8-14(15,16)17/h2,4,6-7,9H,3,5,8H2,1H3
InChIKeyIMYADOFQTFRMDH-UHFFFAOYSA-N
XLogP4.13
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1-(4,4,4-trifluorobutyl)isoquinoline?
The IUPAC name of 8-methoxy-1-(4,4,4-trifluorobutyl)isoquinoline (CID 162752919) is 8-methoxy-1-(4,4,4-trifluorobutyl)isoquinoline.
What is the SMILES notation for 8-methoxy-1-(4,4,4-trifluorobutyl)isoquinoline?
The canonical SMILES for 8-methoxy-1-(4,4,4-trifluorobutyl)isoquinoline is COc1cccc2ccnc(CCCC(F)(F)F)c12.
What is the InChIKey of 8-methoxy-1-(4,4,4-trifluorobutyl)isoquinoline?
The InChIKey is IMYADOFQTFRMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO/c1-19-12-6-2-4-10-7-9-18-11(13(10)12)5-3-8-14(15,16)17/h2,4,6-7,9H,3,5,8H2,1H3.
What are the key properties of 8-methoxy-1-(4,4,4-trifluorobutyl)isoquinoline?
8-methoxy-1-(4,4,4-trifluorobutyl)isoquinoline has a molecular weight of 269.27 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1-(4,4,4-trifluorobutyl)isoquinoline is sourced from PubChem (CID 162752919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).