6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline

C17H16FN — CID 139405032

IUPAC6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline
SMILESCC1(C)Cc2cc(-c3ccc(F)cc3)ccc2C=N1
InChIInChI=1S/C17H16FN/c1-17(2)10-15-9-13(3-4-14(15)11-19-17)12-5-7-16(18)8-6-12/h3-9,11H,10H2,1-2H3
InChIKeyQWDWBKXFNPRFCZ-UHFFFAOYSA-N
MW253.32 g/mol
LogP4.25
Rot. Bonds1

About 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline

6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline (PubChem CID 139405032) has the molecular formula C17H16FN and a molecular weight of 253.32 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline
PubChem CID139405032
Molecular FormulaC17H16FN
Molecular Weight253.32 g/mol
Exact Mass253.13
IUPAC Name6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline
SMILESCC1(C)Cc2cc(-c3ccc(F)cc3)ccc2C=N1
InChIInChI=1S/C17H16FN/c1-17(2)10-15-9-13(3-4-14(15)11-19-17)12-5-7-16(18)8-6-12/h3-9,11H,10H2,1-2H3
InChIKeyQWDWBKXFNPRFCZ-UHFFFAOYSA-N
XLogP4.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline?
The IUPAC name of 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline (CID 139405032) is 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline.
What is the SMILES notation for 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline?
The canonical SMILES for 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline is CC1(C)Cc2cc(-c3ccc(F)cc3)ccc2C=N1.
What is the InChIKey of 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline?
The InChIKey is QWDWBKXFNPRFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN/c1-17(2)10-15-9-13(3-4-14(15)11-19-17)12-5-7-16(18)8-6-12/h3-9,11H,10H2,1-2H3.
What are the key properties of 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline?
6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline has a molecular weight of 253.32 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3,3-dimethyl-4H-isoquinoline is sourced from PubChem (CID 139405032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).