6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl fluoride

C13H18FNO2S — CID 154880759

IUPAC6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl fluoride
SMILESCC(C)(C)c1ccc2c(c1)CCN(S(=O)(=O)F)C2
InChIInChI=1S/C13H18FNO2S/c1-13(2,3)12-5-4-11-9-15(18(14,16)17)7-6-10(11)8-12/h4-5,8H,6-7,9H2,1-3H3
InChIKeyBUHDRZDHAFZAMH-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.56
Rot. Bonds1

About 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl fluoride

6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl fluoride (PubChem CID 154880759) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl fluoride.

Molecular Properties

Compound Name6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl fluoride
PubChem CID154880759
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl fluoride
SMILESCC(C)(C)c1ccc2c(c1)CCN(S(=O)(=O)F)C2
InChIInChI=1S/C13H18FNO2S/c1-13(2,3)12-5-4-11-9-15(18(14,16)17)7-6-10(11)8-12/h4-5,8H,6-7,9H2,1-3H3
InChIKeyBUHDRZDHAFZAMH-UHFFFAOYSA-N
XLogP2.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 58093793
3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 15438926
(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl) trifluoromethanesulfonate
CID 59158901
1-(6-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 164784627
5-tert-butyl-2,3-dihydro-1H-indene
CID 15271758
6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;6-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;molecular hydrogen
CID 176700332
6-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 155202858
6-bromo-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 86819533
1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one
CID 90188718
6-tert-butyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 166237499
2-(2-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1306212
7-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 162521919

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl fluoride?
The IUPAC name of 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl fluoride (CID 154880759) is 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl fluoride.
What is the SMILES notation for 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl fluoride?
The canonical SMILES for 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl fluoride is CC(C)(C)c1ccc2c(c1)CCN(S(=O)(=O)F)C2.
What is the InChIKey of 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl fluoride?
The InChIKey is BUHDRZDHAFZAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-13(2,3)12-5-4-11-9-15(18(14,16)17)7-6-10(11)8-12/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl fluoride?
6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl fluoride has a molecular weight of 271.36 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl fluoride is sourced from PubChem (CID 154880759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).