5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;(5-tert-butylisoquinolin-4-yl)methanol;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline

C109H123ClF6N8O2 — CID 160880994

IUPAC5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;(5-tert-butylisoquinolin-4-yl)methanol;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline
SMILESCC(C)(C)c1cccc2cncc(C(F)(F)F)c12.CC(C)(C)c1cccc2cncc(C(F)F)c12.CC(C)(C)c1cccc2cncc(CO)c12.CC(C)(C)c1cccc2cncc(Cl)c12.CC(C)(C)c1cccc2cncc(F)c12.CC(C)(C)c1cccc2cnccc12.Cc1c[nH]c(=O)c2cccc(C(C)(C)C)c12.Cc1cncc2cccc(C(C)(C)C)c12
InChIInChI=1S/C14H14F3N.C14H15F2N.2C14H17NO.C14H17N.C13H14ClN.C13H14FN.C13H15N/c1-13(2,3)10-6-4-5-9-7-18-8-11(12(9)10)14(15,16)17;1-14(2,3)11-6-4-5-9-7-17-8-10(12(9)11)13(15)16;1-9-8-15-13(16)10-6-5-7-11(12(9)10)14(2,3)4;1-14(2,3)12-6-4-5-10-7-15-8-11(9-16)13(10)12;1-10-8-15-9-11-6-5-7-12(13(10)11)14(2,3)4;2*1-13(2,3)10-6-4-5-9-7-15-8-11(14)12(9)10;1-13(2,3)12-6-4-5-10-9-14-8-7-11(10)12/h4-8H,1-3H3;4-8,13H,1-3H3;5-8H,1-4H3,(H,15,16);4-8,16H,9H2,1-3H3;5-9H,1-4H3;2*4-8H,1-3H3;4-9H,1-3H3
InChIKeySNAHBGVEIGSJJZ-UHFFFAOYSA-N
MW1726.68 g/mol
LogP30.41
Rot. Bonds2

About 5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;(5-tert-butylisoquinolin-4-yl)methanol;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline

5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;(5-tert-butylisoquinolin-4-yl)methanol;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline (PubChem CID 160880994) has the molecular formula C109H123ClF6N8O2 and a molecular weight of 1726.68 g/mol. Its IUPAC name is 5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;(5-tert-butylisoquinolin-4-yl)methanol;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline.

Molecular Properties

Compound Name5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;(5-tert-butylisoquinolin-4-yl)methanol;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline
PubChem CID160880994
Molecular FormulaC109H123ClF6N8O2
Molecular Weight1726.68 g/mol
Exact Mass1724.94
IUPAC Name5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;(5-tert-butylisoquinolin-4-yl)methanol;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline
SMILESCC(C)(C)c1cccc2cncc(C(F)(F)F)c12.CC(C)(C)c1cccc2cncc(C(F)F)c12.CC(C)(C)c1cccc2cncc(CO)c12.CC(C)(C)c1cccc2cncc(Cl)c12.CC(C)(C)c1cccc2cncc(F)c12.CC(C)(C)c1cccc2cnccc12.Cc1c[nH]c(=O)c2cccc(C(C)(C)C)c12.Cc1cncc2cccc(C(C)(C)C)c12
InChIInChI=1S/C14H14F3N.C14H15F2N.2C14H17NO.C14H17N.C13H14ClN.C13H14FN.C13H15N/c1-13(2,3)10-6-4-5-9-7-18-8-11(12(9)10)14(15,16)17;1-14(2,3)11-6-4-5-9-7-17-8-10(12(9)11)13(15)16;1-9-8-15-13(16)10-6-5-7-11(12(9)10)14(2,3)4;1-14(2,3)12-6-4-5-10-7-15-8-11(9-16)13(10)12;1-10-8-15-9-11-6-5-7-12(13(10)11)14(2,3)4;2*1-13(2,3)10-6-4-5-9-7-15-8-11(14)12(9)10;1-13(2,3)12-6-4-5-10-9-14-8-7-11(10)12/h4-8H,1-3H3;4-8,13H,1-3H3;5-8H,1-4H3,(H,15,16);4-8,16H,9H2,1-3H3;5-9H,1-4H3;2*4-8H,1-3H3;4-9H,1-3H3
InChIKeySNAHBGVEIGSJJZ-UHFFFAOYSA-N
XLogP30.41
TPSA143.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001726.68
LogP ≤ 530.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;(5-tert-butylisoquinolin-4-yl)methanol;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline with MolForge

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Related Compounds

2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;tris(1-tert-butyl-2-methylbenzene);(4-tert-butyl-5-methyl-3-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene
CID 157397374
5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;5-tert-butyl-4-methoxyisoquinoline;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline
CID 162242207
2-benzylpyridine;3-chloropyridine;4-cyclohex-3-en-1-ylpyridine;4-ethenylpyridine;4-propan-2-ylpyridine;1H-pyridin-2-one;2-pyridin-2-ylethanol;pyridin-3-ylmethanol;5,6,7,8-tetrahydroquinoline
CID 158528899
N-[1-(4-chlorophenyl)propyl]isoquinoline-6-carboxamide;N-[1-[4-(hydroxymethyl)phenyl]propyl]isoquinoline-6-carboxamide;[4-[1-(isoquinoline-6-carbonylamino)propyl]phenyl]methyl 2,4-dimethylbenzoate;N-[1-(4-methylphenyl)propyl]isoquinoline-6-carboxamide
CID 164954463

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;(5-tert-butylisoquinolin-4-yl)methanol;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline?
The IUPAC name of 5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;(5-tert-butylisoquinolin-4-yl)methanol;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline (CID 160880994) is 5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;(5-tert-butylisoquinolin-4-yl)methanol;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline.
What is the SMILES notation for 5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;(5-tert-butylisoquinolin-4-yl)methanol;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline?
The canonical SMILES for 5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;(5-tert-butylisoquinolin-4-yl)methanol;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline is CC(C)(C)c1cccc2cncc(C(F)(F)F)c12.CC(C)(C)c1cccc2cncc(C(F)F)c12.CC(C)(C)c1cccc2cncc(CO)c12.CC(C)(C)c1cccc2cncc(Cl)c12.CC(C)(C)c1cccc2cncc(F)c12.CC(C)(C)c1cccc2cnccc12.Cc1c[nH]c(=O)c2cccc(C(C)(C)C)c12.Cc1cncc2cccc(C(C)(C)C)c12.
What is the InChIKey of 5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;(5-tert-butylisoquinolin-4-yl)methanol;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline?
The InChIKey is SNAHBGVEIGSJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N.C14H15F2N.2C14H17NO.C14H17N.C13H14ClN.C13H14FN.C13H15N/c1-13(2,3)10-6-4-5-9-7-18-8-11(12(9)10)14(15,16)17;1-14(2,3)11-6-4-5-9-7-17-8-10(12(9)11)13(15)16;1-9-8-15-13(16)10-6-5-7-11(12(9)10)14(2,3)4;1-14(2,3)12-6-4-5-10-7-15-8-11(9-16)13(10)12;1-10-8-15-9-11-6-5-7-12(13(10)11)14(2,3)4;2*1-13(2,3)10-6-4-5-9-7-15-8-11(14)12(9)10;1-13(2,3)12-6-4-5-10-9-14-8-7-11(10)12/h4-8H,1-3H3;4-8,13H,1-3H3;5-8H,1-4H3,(H,15,16);4-8,16H,9H2,1-3H3;5-9H,1-4H3;2*4-8H,1-3H3;4-9H,1-3H3.
What are the key properties of 5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;(5-tert-butylisoquinolin-4-yl)methanol;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline?
5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;(5-tert-butylisoquinolin-4-yl)methanol;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline has a molecular weight of 1726.68 g/mol, XLogP of 30.41, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;(5-tert-butylisoquinolin-4-yl)methanol;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline is sourced from PubChem (CID 160880994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).