3-(fluoromethyl)-2-methyl-7-(2-methylbutan-2-yl)-3,4-dihydro-1H-isoquinoline

C16H24FN — CID 176701735

IUPAC3-(fluoromethyl)-2-methyl-7-(2-methylbutan-2-yl)-3,4-dihydro-1H-isoquinoline
SMILESCCC(C)(C)c1ccc2c(c1)CN(C)C(CF)C2
InChIInChI=1S/C16H24FN/c1-5-16(2,3)14-7-6-12-9-15(10-17)18(4)11-13(12)8-14/h6-8,15H,5,9-11H2,1-4H3
InChIKeyVEHPXZSDQMYQLM-UHFFFAOYSA-N
MW249.37 g/mol
LogP3.70
Rot. Bonds3

About 3-(fluoromethyl)-2-methyl-7-(2-methylbutan-2-yl)-3,4-dihydro-1H-isoquinoline

3-(fluoromethyl)-2-methyl-7-(2-methylbutan-2-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 176701735) has the molecular formula C16H24FN and a molecular weight of 249.37 g/mol. Its IUPAC name is 3-(fluoromethyl)-2-methyl-7-(2-methylbutan-2-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name3-(fluoromethyl)-2-methyl-7-(2-methylbutan-2-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID176701735
Molecular FormulaC16H24FN
Molecular Weight249.37 g/mol
Exact Mass249.19
IUPAC Name3-(fluoromethyl)-2-methyl-7-(2-methylbutan-2-yl)-3,4-dihydro-1H-isoquinoline
SMILESCCC(C)(C)c1ccc2c(c1)CN(C)C(CF)C2
InChIInChI=1S/C16H24FN/c1-5-16(2,3)14-7-6-12-9-15(10-17)18(4)11-13(12)8-14/h6-8,15H,5,9-11H2,1-4H3
InChIKeyVEHPXZSDQMYQLM-UHFFFAOYSA-N
XLogP3.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.37
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

8-methoxy-3-(2-methylbutan-2-yl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 59095421
2-tert-butyl-10-methyl-7-(2-methylbutan-2-yl)-9H-acridine
CID 143642288
7-tert-butyl-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 176702753
ethane;(3R)-3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline;propane
CID 144927592
6-(2-methylbutan-2-yl)-2,3-dihydro-1H-indene-1-carboxylic acid
CID 71174188
8-butylsulfanyl-3-(2-methylbutan-2-yl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 59095381
2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpropane-1-thiol
CID 163562027
(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanethiol
CID 20699474
3-(difluoromethyl)-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline
CID 176703012
(1S)-7-(2-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 66258441
5-bromo-3-(2-methylbutan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 66257860
5-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;6,7-dimethyl-3-(2-methylbutan-2-yl)-7,8-dihydro-5H-1,6-naphthyridine
CID 176703070

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-2-methyl-7-(2-methylbutan-2-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 3-(fluoromethyl)-2-methyl-7-(2-methylbutan-2-yl)-3,4-dihydro-1H-isoquinoline (CID 176701735) is 3-(fluoromethyl)-2-methyl-7-(2-methylbutan-2-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 3-(fluoromethyl)-2-methyl-7-(2-methylbutan-2-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 3-(fluoromethyl)-2-methyl-7-(2-methylbutan-2-yl)-3,4-dihydro-1H-isoquinoline is CCC(C)(C)c1ccc2c(c1)CN(C)C(CF)C2.
What is the InChIKey of 3-(fluoromethyl)-2-methyl-7-(2-methylbutan-2-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is VEHPXZSDQMYQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN/c1-5-16(2,3)14-7-6-12-9-15(10-17)18(4)11-13(12)8-14/h6-8,15H,5,9-11H2,1-4H3.
What are the key properties of 3-(fluoromethyl)-2-methyl-7-(2-methylbutan-2-yl)-3,4-dihydro-1H-isoquinoline?
3-(fluoromethyl)-2-methyl-7-(2-methylbutan-2-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 249.37 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-2-methyl-7-(2-methylbutan-2-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 176701735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).