1-tert-butyl-5-chloroisoquinolin-3-amine;6-tert-butyl-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;1-tert-butyl-4-fluoroisoquinolin-3-amine;1-tert-butyl-7-fluoroisoquinolin-3-amine;1-tert-butyl-8-fluoroisoquinolin-3-amine;tris(1-tert-butylisoquinolin-3-amine)

C104H125ClF6N16 — CID 160647570

IUPAC1-tert-butyl-5-chloroisoquinolin-3-amine;6-tert-butyl-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;1-tert-butyl-4-fluoroisoquinolin-3-amine;1-tert-butyl-7-fluoroisoquinolin-3-amine;1-tert-butyl-8-fluoroisoquinolin-3-amine;tris(1-tert-butylisoquinolin-3-amine)
SMILESCC(C)(C)c1nc(N)c(F)c2ccccc12.CC(C)(C)c1nc(N)cc(C2CC2)c1C(F)(F)F.CC(C)(C)c1nc(N)cc2c(Cl)cccc12.CC(C)(C)c1nc(N)cc2ccc(F)cc12.CC(C)(C)c1nc(N)cc2cccc(F)c12.CC(C)(C)c1nc(N)cc2ccccc12.CC(C)(C)c1nc(N)cc2ccccc12.CC(C)(C)c1nc(N)cc2ccccc12
InChIInChI=1S/C13H15ClN2.C13H17F3N2.3C13H15FN2.3C13H16N2/c1-13(2,3)12-8-5-4-6-10(14)9(8)7-11(15)16-12;1-12(2,3)11-10(13(14,15)16)8(7-4-5-7)6-9(17)18-11;1-13(2,3)12-10-7-9(14)5-4-8(10)6-11(15)16-12;1-13(2,3)12-11-8(7-10(15)16-12)5-4-6-9(11)14;1-13(2,3)11-9-7-5-4-6-8(9)10(14)12(15)16-11;3*1-13(2,3)12-10-7-5-4-6-9(10)8-11(14)15-12/h4-7H,1-3H3,(H2,15,16);6-7H,4-5H2,1-3H3,(H2,17,18);3*4-7H,1-3H3,(H2,15,16);3*4-8H,1-3H3,(H2,14,15)
InChIKeyRJZIOTVFPRNPKM-UHFFFAOYSA-N
MW1748.70 g/mol
LogP26.73
Rot. Bonds1

About 1-tert-butyl-5-chloroisoquinolin-3-amine;6-tert-butyl-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;1-tert-butyl-4-fluoroisoquinolin-3-amine;1-tert-butyl-7-fluoroisoquinolin-3-amine;1-tert-butyl-8-fluoroisoquinolin-3-amine;tris(1-tert-butylisoquinolin-3-amine)

1-tert-butyl-5-chloroisoquinolin-3-amine;6-tert-butyl-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;1-tert-butyl-4-fluoroisoquinolin-3-amine;1-tert-butyl-7-fluoroisoquinolin-3-amine;1-tert-butyl-8-fluoroisoquinolin-3-amine;tris(1-tert-butylisoquinolin-3-amine) (PubChem CID 160647570) has the molecular formula C104H125ClF6N16 and a molecular weight of 1748.70 g/mol. Its IUPAC name is 1-tert-butyl-5-chloroisoquinolin-3-amine;6-tert-butyl-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;1-tert-butyl-4-fluoroisoquinolin-3-amine;1-tert-butyl-7-fluoroisoquinolin-3-amine;1-tert-butyl-8-fluoroisoquinolin-3-amine;tris(1-tert-butylisoquinolin-3-amine).

Molecular Properties

Compound Name1-tert-butyl-5-chloroisoquinolin-3-amine;6-tert-butyl-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;1-tert-butyl-4-fluoroisoquinolin-3-amine;1-tert-butyl-7-fluoroisoquinolin-3-amine;1-tert-butyl-8-fluoroisoquinolin-3-amine;tris(1-tert-butylisoquinolin-3-amine)
PubChem CID160647570
Molecular FormulaC104H125ClF6N16
Molecular Weight1748.70 g/mol
Exact Mass1746.99
IUPAC Name1-tert-butyl-5-chloroisoquinolin-3-amine;6-tert-butyl-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;1-tert-butyl-4-fluoroisoquinolin-3-amine;1-tert-butyl-7-fluoroisoquinolin-3-amine;1-tert-butyl-8-fluoroisoquinolin-3-amine;tris(1-tert-butylisoquinolin-3-amine)
SMILESCC(C)(C)c1nc(N)c(F)c2ccccc12.CC(C)(C)c1nc(N)cc(C2CC2)c1C(F)(F)F.CC(C)(C)c1nc(N)cc2c(Cl)cccc12.CC(C)(C)c1nc(N)cc2ccc(F)cc12.CC(C)(C)c1nc(N)cc2cccc(F)c12.CC(C)(C)c1nc(N)cc2ccccc12.CC(C)(C)c1nc(N)cc2ccccc12.CC(C)(C)c1nc(N)cc2ccccc12
InChIInChI=1S/C13H15ClN2.C13H17F3N2.3C13H15FN2.3C13H16N2/c1-13(2,3)12-8-5-4-6-10(14)9(8)7-11(15)16-12;1-12(2,3)11-10(13(14,15)16)8(7-4-5-7)6-9(17)18-11;1-13(2,3)12-10-7-9(14)5-4-8(10)6-11(15)16-12;1-13(2,3)12-11-8(7-10(15)16-12)5-4-6-9(11)14;1-13(2,3)11-9-7-5-4-6-8(9)10(14)12(15)16-11;3*1-13(2,3)12-10-7-5-4-6-9(10)8-11(14)15-12/h4-7H,1-3H3,(H2,15,16);6-7H,4-5H2,1-3H3,(H2,17,18);3*4-7H,1-3H3,(H2,15,16);3*4-8H,1-3H3,(H2,14,15)
InChIKeyRJZIOTVFPRNPKM-UHFFFAOYSA-N
XLogP26.73
TPSA311.28 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds1
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001748.70
LogP ≤ 526.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 1-tert-butyl-5-chloroisoquinolin-3-amine;6-tert-butyl-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;1-tert-butyl-4-fluoroisoquinolin-3-amine;1-tert-butyl-7-fluoroisoquinolin-3-amine;1-tert-butyl-8-fluoroisoquinolin-3-amine;tris(1-tert-butylisoquinolin-3-amine) with MolForge

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Related Compounds

4-(2-chloro-3-fluorophenyl)-6-ethylpyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-ethylpyrimidin-2-amine;6-[2-chloro-3-(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine;4-(cyclopropylmethyl)-6-(2,3-dichlorophenyl)-5-methylpyrimidin-2-amine;4-(2,3-dichlorophenyl)-6-ethyl-5-methylpyrimidin-2-amine;4-(2,3-difluorophenyl)-6-ethylpyrimidin-2-amine
CID 158397716
7-[7-[4-chloro-3-(trifluoromethyl)phenyl]nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;7-[(7R)-7-[4-chloro-3-(trifluoromethyl)phenyl]nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;7-[7-[4-fluoro-3-(trifluoromethyl)phenyl]nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;7-[(7R)-7-[4-fluoro-3-(trifluoromethyl)phenyl]nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;7-[7-[3-(trifluoromethyl)phenyl]nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;7-[(7R)-7-[3-(trifluoromethyl)phenyl]nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 159756312
1-Tert-butyl-5-chloroisoquinolin-3-amine;6-tert-butyl-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;2-tert-butyl-6-ethyl-4-methyl-3-(trifluoromethyl)pyridine;2-tert-butyl-6-ethyl-3-(trifluoromethyl)pyridine;1-tert-butyl-4-fluoroisoquinolin-3-amine;1-tert-butyl-7-fluoroisoquinolin-3-amine;tris(1-tert-butylisoquinolin-3-amine);1-tert-butyl-8-methylisoquinolin-3-amine
CID 162100048
4-Tert-butyl-5-chloroisoquinoline;1-tert-butyl-2-cyclopropylbenzene;1-tert-butyl-2-(trifluoromethyl)benzene;1,2-dichloro-3-propan-2-ylbenzene;2-fluoro-4,5-dimethyl-3-propan-2-ylaniline;1-methyl-3-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-6-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine;1-propan-2-ylisoquinoline
CID 165086105
4-Tert-butyl-5-chloroisoquinoline;1,2-dichloro-3-propan-2-ylbenzene;2-fluoro-5-methyl-3-propan-2-yl-4-(trifluoromethyl)aniline;1-methyl-3-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-6-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine;1-propan-2-ylisoquinoline
CID 165092782

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-chloroisoquinolin-3-amine;6-tert-butyl-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;1-tert-butyl-4-fluoroisoquinolin-3-amine;1-tert-butyl-7-fluoroisoquinolin-3-amine;1-tert-butyl-8-fluoroisoquinolin-3-amine;tris(1-tert-butylisoquinolin-3-amine)?
The IUPAC name of 1-tert-butyl-5-chloroisoquinolin-3-amine;6-tert-butyl-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;1-tert-butyl-4-fluoroisoquinolin-3-amine;1-tert-butyl-7-fluoroisoquinolin-3-amine;1-tert-butyl-8-fluoroisoquinolin-3-amine;tris(1-tert-butylisoquinolin-3-amine) (CID 160647570) is 1-tert-butyl-5-chloroisoquinolin-3-amine;6-tert-butyl-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;1-tert-butyl-4-fluoroisoquinolin-3-amine;1-tert-butyl-7-fluoroisoquinolin-3-amine;1-tert-butyl-8-fluoroisoquinolin-3-amine;tris(1-tert-butylisoquinolin-3-amine).
What is the SMILES notation for 1-tert-butyl-5-chloroisoquinolin-3-amine;6-tert-butyl-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;1-tert-butyl-4-fluoroisoquinolin-3-amine;1-tert-butyl-7-fluoroisoquinolin-3-amine;1-tert-butyl-8-fluoroisoquinolin-3-amine;tris(1-tert-butylisoquinolin-3-amine)?
The canonical SMILES for 1-tert-butyl-5-chloroisoquinolin-3-amine;6-tert-butyl-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;1-tert-butyl-4-fluoroisoquinolin-3-amine;1-tert-butyl-7-fluoroisoquinolin-3-amine;1-tert-butyl-8-fluoroisoquinolin-3-amine;tris(1-tert-butylisoquinolin-3-amine) is CC(C)(C)c1nc(N)c(F)c2ccccc12.CC(C)(C)c1nc(N)cc(C2CC2)c1C(F)(F)F.CC(C)(C)c1nc(N)cc2c(Cl)cccc12.CC(C)(C)c1nc(N)cc2ccc(F)cc12.CC(C)(C)c1nc(N)cc2cccc(F)c12.CC(C)(C)c1nc(N)cc2ccccc12.CC(C)(C)c1nc(N)cc2ccccc12.CC(C)(C)c1nc(N)cc2ccccc12.
What is the InChIKey of 1-tert-butyl-5-chloroisoquinolin-3-amine;6-tert-butyl-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;1-tert-butyl-4-fluoroisoquinolin-3-amine;1-tert-butyl-7-fluoroisoquinolin-3-amine;1-tert-butyl-8-fluoroisoquinolin-3-amine;tris(1-tert-butylisoquinolin-3-amine)?
The InChIKey is RJZIOTVFPRNPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2.C13H17F3N2.3C13H15FN2.3C13H16N2/c1-13(2,3)12-8-5-4-6-10(14)9(8)7-11(15)16-12;1-12(2,3)11-10(13(14,15)16)8(7-4-5-7)6-9(17)18-11;1-13(2,3)12-10-7-9(14)5-4-8(10)6-11(15)16-12;1-13(2,3)12-11-8(7-10(15)16-12)5-4-6-9(11)14;1-13(2,3)11-9-7-5-4-6-8(9)10(14)12(15)16-11;3*1-13(2,3)12-10-7-5-4-6-9(10)8-11(14)15-12/h4-7H,1-3H3,(H2,15,16);6-7H,4-5H2,1-3H3,(H2,17,18);3*4-7H,1-3H3,(H2,15,16);3*4-8H,1-3H3,(H2,14,15).
What are the key properties of 1-tert-butyl-5-chloroisoquinolin-3-amine;6-tert-butyl-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;1-tert-butyl-4-fluoroisoquinolin-3-amine;1-tert-butyl-7-fluoroisoquinolin-3-amine;1-tert-butyl-8-fluoroisoquinolin-3-amine;tris(1-tert-butylisoquinolin-3-amine)?
1-tert-butyl-5-chloroisoquinolin-3-amine;6-tert-butyl-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;1-tert-butyl-4-fluoroisoquinolin-3-amine;1-tert-butyl-7-fluoroisoquinolin-3-amine;1-tert-butyl-8-fluoroisoquinolin-3-amine;tris(1-tert-butylisoquinolin-3-amine) has a molecular weight of 1748.70 g/mol, XLogP of 26.73, 1 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-chloroisoquinolin-3-amine;6-tert-butyl-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;1-tert-butyl-4-fluoroisoquinolin-3-amine;1-tert-butyl-7-fluoroisoquinolin-3-amine;1-tert-butyl-8-fluoroisoquinolin-3-amine;tris(1-tert-butylisoquinolin-3-amine) is sourced from PubChem (CID 160647570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).