8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline

C14H16F3NO — CID 162752898

IUPAC8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline
SMILESCOc1cccc2c1=C(CCCC(F)(F)F)NCC=2
InChIInChI=1S/C14H16F3NO/c1-19-12-6-2-4-10-7-9-18-11(13(10)12)5-3-8-14(15,16)17/h2,4,6-7,18H,3,5,8-9H2,1H3
InChIKeyJEVJSVOOQAJAME-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.92
Rot. Bonds4

About 8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline

8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline (PubChem CID 162752898) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is 8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline.

Molecular Properties

Compound Name8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline
PubChem CID162752898
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline
SMILESCOc1cccc2c1=C(CCCC(F)(F)F)NCC=2
InChIInChI=1S/C14H16F3NO/c1-19-12-6-2-4-10-7-9-18-11(13(10)12)5-3-8-14(15,16)17/h2,4,6-7,18H,3,5,8-9H2,1H3
InChIKeyJEVJSVOOQAJAME-UHFFFAOYSA-N
XLogP1.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-Dimethyl-7-(2,2,2-trifluoroethoxy)-1,8a-dihydroquinoline
CID 145509850
Ethane;8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline
CID 162752897
Carbanide;5-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]-1,2,3,6-tetrahydropyridine;yttrium
CID 166108129
N-pentyl-4aH-benzo[c]chromen-9-amine
CID 88757653

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline?
The IUPAC name of 8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline (CID 162752898) is 8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline.
What is the SMILES notation for 8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline?
The canonical SMILES for 8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline is COc1cccc2c1=C(CCCC(F)(F)F)NCC=2.
What is the InChIKey of 8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline?
The InChIKey is JEVJSVOOQAJAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO/c1-19-12-6-2-4-10-7-9-18-11(13(10)12)5-3-8-14(15,16)17/h2,4,6-7,18H,3,5,8-9H2,1H3.
What are the key properties of 8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline?
8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline has a molecular weight of 271.28 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline is sourced from PubChem (CID 162752898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).