6-tert-butyl-7-fluoro-1,2,3,4-tetrahydroisoquinoline

C13H18FN — CID 130473606

IUPAC6-tert-butyl-7-fluoro-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)(C)c1cc2c(cc1F)CNCC2
InChIInChI=1S/C13H18FN/c1-13(2,3)11-6-9-4-5-15-8-10(9)7-12(11)14/h6-7,15H,4-5,8H2,1-3H3
InChIKeyMMKLMHNRMBUZTO-UHFFFAOYSA-N
MW207.29 g/mol
LogP2.77
Rot. Bonds

About 6-tert-butyl-7-fluoro-1,2,3,4-tetrahydroisoquinoline

6-tert-butyl-7-fluoro-1,2,3,4-tetrahydroisoquinoline (PubChem CID 130473606) has the molecular formula C13H18FN and a molecular weight of 207.29 g/mol. Its IUPAC name is 6-tert-butyl-7-fluoro-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6-tert-butyl-7-fluoro-1,2,3,4-tetrahydroisoquinoline
PubChem CID130473606
Molecular FormulaC13H18FN
Molecular Weight207.29 g/mol
Exact Mass207.14
IUPAC Name6-tert-butyl-7-fluoro-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)(C)c1cc2c(cc1F)CNCC2
InChIInChI=1S/C13H18FN/c1-13(2,3)11-6-9-4-5-15-8-10(9)7-12(11)14/h6-7,15H,4-5,8H2,1-3H3
InChIKeyMMKLMHNRMBUZTO-UHFFFAOYSA-N
XLogP2.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;7-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinoline
CID 145372798
7-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 155920982
3-tert-butyl-2-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine
CID 59709381
2-(3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-amine
CID 117296662
8-fluoro-7-(1,1,1-trifluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 167440541
7-chloro-6-ethyl-1,2,3,4-tetrahydroisoquinoline
CID 84666630
2-(6-fluoro-2,3-dihydro-1H-inden-5-yl)-2-methylpropan-1-ol
CID 117297811
6-chloro-7-ethyl-1,2,3,4-tetrahydroisoquinoline
CID 168888866
6-tert-butyl-1,1-dimethyl-3,4-dihydro-2H-isoquinoline;7-tert-butyl-4,4-dimethyl-2,3-dihydro-1H-isoquinoline;6-tert-butyl-7-fluoro-1,2,3,4-tetrahydroisoquinoline;7-tert-butyl-6-fluoro-1,2,3,4-tetrahydroisoquinoline;6-tert-butyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline;6-tert-butylspiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane];7-tert-butylspiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane];6-tert-butyl-1,2,3,4-tetrahydroisoquinoline;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline
CID 165014478
7-chloro-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 84659348
6-iodo-1,2,3,4-tetrahydroisoquinoline
CID 57364263
7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline
CID 10154309

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-7-fluoro-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6-tert-butyl-7-fluoro-1,2,3,4-tetrahydroisoquinoline (CID 130473606) is 6-tert-butyl-7-fluoro-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6-tert-butyl-7-fluoro-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6-tert-butyl-7-fluoro-1,2,3,4-tetrahydroisoquinoline is CC(C)(C)c1cc2c(cc1F)CNCC2.
What is the InChIKey of 6-tert-butyl-7-fluoro-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is MMKLMHNRMBUZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN/c1-13(2,3)11-6-9-4-5-15-8-10(9)7-12(11)14/h6-7,15H,4-5,8H2,1-3H3.
What are the key properties of 6-tert-butyl-7-fluoro-1,2,3,4-tetrahydroisoquinoline?
6-tert-butyl-7-fluoro-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 207.29 g/mol, XLogP of 2.77, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-7-fluoro-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 130473606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).