3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;7-tert-butyl-1,3-dihydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine — IUPAC name, SMILES, InChIKey & properties

Name: 3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;7-tert-butyl-1,3-dihydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;7-tert-butyl-1,3-dihydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine

3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;7-tert-butyl-1,3-dihydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine (PubChem CID 165014295) has the molecular formula C88H121Cl2FN20O6S2 and a molecular weight of 1709.11 g/mol. Its IUPAC name is 3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;7-tert-butyl-1,3-dihydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine.

Molecular Properties

Compound Name	3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;7-tert-butyl-1,3-dihydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine
PubChem CID	165014295
Molecular Formula	C88H121Cl2FN20O6S2
Molecular Weight	1709.11 g/mol
Exact Mass	1706.86
IUPAC Name	3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;7-tert-butyl-1,3-dihydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine
SMILES	CC(C)(C)N1c2ccccc2NS1(=O)=O.CC(C)(C)c1[nH]c(=O)cc2ccccc12.CC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1cc(O)cc(F)c1Cl.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1nc(N)nc2ccccc12.CC(C)(C)c1nc(N)ncc1Cl.CC(C)(C)c1ncnc2c1NS(=O)(=O)N2.Cc1cnc(N)nc1C(C)(C)C
InChI	InChI=1S/C13H15NO.C12H15N3.C11H14N2.C10H12ClFO.C10H14N2O2S.C9H15N3.C8H12ClN3.C8H12N4O2S.C7H12N2/c1-13(2,3)12-10-7-5-4-6-9(10)8-11(15)14-12;1-12(2,3)10-8-6-4-5-7-9(8)14-11(13)15-10;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-10(2,3)7-4-6(13)5-8(12)9(7)11;1-10(2,3)12-9-7-5-4-6-8(9)11-15(12,13)14;1-6-5-11-8(10)12-7(6)9(2,3)4;1-8(2,3)6-5(9)4-11-7(10)12-6;1-8(2,3)6-5-7(10-4-9-6)12-15(13,14)11-5;1-7(2,3)6-4-8-9-5-6/h4-8H,1-3H3,(H,14,15);4-7H,1-3H3,(H2,13,14,15);4-7H,1-3H3,(H,12,13);4-5,13H,1-3H3;4-7,11H,1-3H3;5H,1-4H3,(H2,10,11,12);4H,1-3H3,(H2,10,11,12);4,11H,1-3H3,(H,9,10,12);4-5H,1-3H3,(H,8,9)
InChIKey	KEGLHBWJRUIOSC-UHFFFAOYSA-N
XLogP	19.88
TPSA	399.24 Å²
H-Bond Donors	10
H-Bond Acceptors	19
Rotatable Bonds
Heavy Atoms	119
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1709.11
LogP ≤ 5	19.88
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Analyze 3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;7-tert-butyl-1,3-dihydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;7-tert-butyl-1,3-dihydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine?

The IUPAC name of 3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;7-tert-butyl-1,3-dihydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine (CID 165014295) is 3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;7-tert-butyl-1,3-dihydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine.

What is the SMILES notation for 3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;7-tert-butyl-1,3-dihydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine?

The canonical SMILES for 3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;7-tert-butyl-1,3-dihydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine is CC(C)(C)N1c2ccccc2NS1(=O)=O.CC(C)(C)c1[nH]c(=O)cc2ccccc12.CC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1cc(O)cc(F)c1Cl.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1nc(N)nc2ccccc12.CC(C)(C)c1nc(N)ncc1Cl.CC(C)(C)c1ncnc2c1NS(=O)(=O)N2.Cc1cnc(N)nc1C(C)(C)C.

What is the InChIKey of 3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;7-tert-butyl-1,3-dihydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine?

The InChIKey is KEGLHBWJRUIOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO.C12H15N3.C11H14N2.C10H12ClFO.C10H14N2O2S.C9H15N3.C8H12ClN3.C8H12N4O2S.C7H12N2/c1-13(2,3)12-10-7-5-4-6-9(10)8-11(15)14-12;1-12(2,3)10-8-6-4-5-7-9(8)14-11(13)15-10;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-10(2,3)7-4-6(13)5-8(12)9(7)11;1-10(2,3)12-9-7-5-4-6-8(9)11-15(12,13)14;1-6-5-11-8(10)12-7(6)9(2,3)4;1-8(2,3)6-5(9)4-11-7(10)12-6;1-8(2,3)6-5-7(10-4-9-6)12-15(13,14)11-5;1-7(2,3)6-4-8-9-5-6/h4-8H,1-3H3,(H,14,15);4-7H,1-3H3,(H2,13,14,15);4-7H,1-3H3,(H,12,13);4-5,13H,1-3H3;4-7,11H,1-3H3;5H,1-4H3,(H2,10,11,12);4H,1-3H3,(H2,10,11,12);4,11H,1-3H3,(H,9,10,12);4-5H,1-3H3,(H,8,9).

What are the key properties of 3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;7-tert-butyl-1,3-dihydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine?

Where does this data come from?

All data for 3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;7-tert-butyl-1,3-dihydro-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine is sourced from PubChem (CID 165014295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).