7-tert-butyl-2-ethyl-4-fluoro-4-methyl-1,3-dihydroisoquinoline

C16H24FN — CID 176701782

IUPAC7-tert-butyl-2-ethyl-4-fluoro-4-methyl-1,3-dihydroisoquinoline
SMILESCCN1Cc2cc(C(C)(C)C)ccc2C(C)(F)C1
InChIInChI=1S/C16H24FN/c1-6-18-10-12-9-13(15(2,3)4)7-8-14(12)16(5,17)11-18/h7-9H,6,10-11H2,1-5H3
InChIKeyRARJTRYJXPBBAF-UHFFFAOYSA-N
MW249.37 g/mol
LogP4.00
Rot. Bonds1

About 7-tert-butyl-2-ethyl-4-fluoro-4-methyl-1,3-dihydroisoquinoline

7-tert-butyl-2-ethyl-4-fluoro-4-methyl-1,3-dihydroisoquinoline (PubChem CID 176701782) has the molecular formula C16H24FN and a molecular weight of 249.37 g/mol. Its IUPAC name is 7-tert-butyl-2-ethyl-4-fluoro-4-methyl-1,3-dihydroisoquinoline.

Molecular Properties

Compound Name7-tert-butyl-2-ethyl-4-fluoro-4-methyl-1,3-dihydroisoquinoline
PubChem CID176701782
Molecular FormulaC16H24FN
Molecular Weight249.37 g/mol
Exact Mass249.19
IUPAC Name7-tert-butyl-2-ethyl-4-fluoro-4-methyl-1,3-dihydroisoquinoline
SMILESCCN1Cc2cc(C(C)(C)C)ccc2C(C)(F)C1
InChIInChI=1S/C16H24FN/c1-6-18-10-12-9-13(15(2,3)4)7-8-14(12)16(5,17)11-18/h7-9H,6,10-11H2,1-5H3
InChIKeyRARJTRYJXPBBAF-UHFFFAOYSA-N
XLogP4.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(5-tert-butyl-1,3-dihydroisoindol-2-yl)acetonitrile
CID 82164159
6-tert-butyl-4,4-difluoro-2-methyl-1,3-dihydroisoquinoline
CID 130466932
1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one
CID 90188718
4-[2-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine
CID 110456979
3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 15438926
2-ethyl-1,3-dihydroisoindole-5,6-diol
CID 22365543
[3-[(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]oxetan-3-yl]methanol
CID 110028068
2-ethyl-1,3-dihydroisoindole-5-carbaldehyde
CID 84717608
[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanamine
CID 178136681
2,2,5-tritert-butyl-1,3-dihydroindene
CID 165164993
3-[4,4-dimethyl-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinolin-2-yl]propan-1-ol
CID 162731161
7-tert-butyl-2,5-diethyl-3,4-dihydro-1H-isoquinoline
CID 167248456

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-ethyl-4-fluoro-4-methyl-1,3-dihydroisoquinoline?
The IUPAC name of 7-tert-butyl-2-ethyl-4-fluoro-4-methyl-1,3-dihydroisoquinoline (CID 176701782) is 7-tert-butyl-2-ethyl-4-fluoro-4-methyl-1,3-dihydroisoquinoline.
What is the SMILES notation for 7-tert-butyl-2-ethyl-4-fluoro-4-methyl-1,3-dihydroisoquinoline?
The canonical SMILES for 7-tert-butyl-2-ethyl-4-fluoro-4-methyl-1,3-dihydroisoquinoline is CCN1Cc2cc(C(C)(C)C)ccc2C(C)(F)C1.
What is the InChIKey of 7-tert-butyl-2-ethyl-4-fluoro-4-methyl-1,3-dihydroisoquinoline?
The InChIKey is RARJTRYJXPBBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN/c1-6-18-10-12-9-13(15(2,3)4)7-8-14(12)16(5,17)11-18/h7-9H,6,10-11H2,1-5H3.
What are the key properties of 7-tert-butyl-2-ethyl-4-fluoro-4-methyl-1,3-dihydroisoquinoline?
7-tert-butyl-2-ethyl-4-fluoro-4-methyl-1,3-dihydroisoquinoline has a molecular weight of 249.37 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-ethyl-4-fluoro-4-methyl-1,3-dihydroisoquinoline is sourced from PubChem (CID 176701782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).