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

C16H22F3NO — CID 162752897

IUPACethane;8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline
SMILESCC.COc1cccc2c1=C(CCCC(F)(F)F)NCC=2
InChIInChI=1S/C14H16F3NO.C2H6/c1-19-12-6-2-4-10-7-9-18-11(13(10)12)5-3-8-14(15,16)17;1-2/h2,4,6-7,18H,3,5,8-9H2,1H3;1-2H3
InChIKeyMDTWKJMMZJBJNQ-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.95
Rot. Bonds4

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

ethane;8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline (PubChem CID 162752897) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is ethane;8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline.

Molecular Properties

Compound Nameethane;8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline
PubChem CID162752897
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Nameethane;8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline
SMILESCC.COc1cccc2c1=C(CCCC(F)(F)F)NCC=2
InChIInChI=1S/C14H16F3NO.C2H6/c1-19-12-6-2-4-10-7-9-18-11(13(10)12)5-3-8-14(15,16)17;1-2/h2,4,6-7,18H,3,5,8-9H2,1H3;1-2H3
InChIKeyMDTWKJMMZJBJNQ-UHFFFAOYSA-N
XLogP2.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline?
The IUPAC name of ethane;8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline (CID 162752897) is ethane;8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline.
What is the SMILES notation for ethane;8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline?
The canonical SMILES for ethane;8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline is CC.COc1cccc2c1=C(CCCC(F)(F)F)NCC=2.
What is the InChIKey of ethane;8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline?
The InChIKey is MDTWKJMMZJBJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO.C2H6/c1-19-12-6-2-4-10-7-9-18-11(13(10)12)5-3-8-14(15,16)17;1-2/h2,4,6-7,18H,3,5,8-9H2,1H3;1-2H3.
What are the key properties of ethane;8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline?
ethane;8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline has a molecular weight of 301.35 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-methoxy-1-(4,4,4-trifluorobutyl)-2,3-dihydroisoquinoline is sourced from PubChem (CID 162752897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).