4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;8-tert-butyl-2-methylidene-1H-quinoline;3-tert-butyl-1-methylindazole;5-tert-butyl-1,2,3,4-tetrahydroquinoline

C138H176F3N13O6 — CID 157108038

IUPAC4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;8-tert-butyl-2-methylidene-1H-quinoline;3-tert-butyl-1-methylindazole;5-tert-butyl-1,2,3,4-tetrahydroquinoline
SMILESC=C1C=Cc2cccc(C(C)(C)C)c2N1.CC(C)(C)c1[nH]c(=O)cc2ccccc12.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1cccc2c1CCC(=O)N2.CC(C)(C)c1cccc2c1CCCN2.CC(C)(C)c1cccc2c1OC(F)(F)O2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1nc(N)cc2ccccc12.Cc1[nH]nc2c(C(C)(C)C)c(F)ccc12.Cc1ccc2c(C)[nH]nc2c1C(C)(C)C.Cn1nc(C(C)(C)C)c2ccccc21
InChIInChI=1S/C14H17N.C13H18N2.C13H16N2.C13H17NO.C13H15NO.C13H19N.C12H15FN2.C12H16N2.C12H15N.C12H16O2.C11H12F2O2/c1-10-8-9-11-6-5-7-12(13(11)15-10)14(2,3)4;1-8-6-7-10-9(2)14-15-12(10)11(8)13(3,4)5;1-13(2,3)12-10-7-5-4-6-9(10)8-11(14)15-12;1-13(2,3)10-5-4-6-11-9(10)7-8-12(15)14-11;1-13(2,3)12-10-7-5-4-6-9(10)8-11(15)14-12;1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-7-8-5-6-9(13)10(12(2,3)4)11(8)15-14-7;1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-10(2,3)7-5-4-6-8-9(7)15-11(12,13)14-8/h5-9,15H,1H2,2-4H3;6-7H,1-5H3,(H,14,15);4-8H,1-3H3,(H2,14,15);4-6H,7-8H2,1-3H3,(H,14,15);4-8H,1-3H3,(H,14,15);4,7-8,14H,5-6,9H2,1-3H3;5-6H,1-4H3,(H,14,15);5-8H,1-4H3;4-8,13H,1-3H3;4-6H,7-8H2,1-3H3;4-6H,1-3H3
InChIKeyAGNHWWRLYXIWAB-UHFFFAOYSA-N
MW2170.00 g/mol
LogP35.27
Rot. Bonds

About 4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;8-tert-butyl-2-methylidene-1H-quinoline;3-tert-butyl-1-methylindazole;5-tert-butyl-1,2,3,4-tetrahydroquinoline

4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;8-tert-butyl-2-methylidene-1H-quinoline;3-tert-butyl-1-methylindazole;5-tert-butyl-1,2,3,4-tetrahydroquinoline (PubChem CID 157108038) has the molecular formula C138H176F3N13O6 and a molecular weight of 2170.00 g/mol. Its IUPAC name is 4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;8-tert-butyl-2-methylidene-1H-quinoline;3-tert-butyl-1-methylindazole;5-tert-butyl-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;8-tert-butyl-2-methylidene-1H-quinoline;3-tert-butyl-1-methylindazole;5-tert-butyl-1,2,3,4-tetrahydroquinoline
PubChem CID157108038
Molecular FormulaC138H176F3N13O6
Molecular Weight2170.00 g/mol
Exact Mass2168.38
IUPAC Name4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;8-tert-butyl-2-methylidene-1H-quinoline;3-tert-butyl-1-methylindazole;5-tert-butyl-1,2,3,4-tetrahydroquinoline
SMILESC=C1C=Cc2cccc(C(C)(C)C)c2N1.CC(C)(C)c1[nH]c(=O)cc2ccccc12.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1cccc2c1CCC(=O)N2.CC(C)(C)c1cccc2c1CCCN2.CC(C)(C)c1cccc2c1OC(F)(F)O2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1nc(N)cc2ccccc12.Cc1[nH]nc2c(C(C)(C)C)c(F)ccc12.Cc1ccc2c(C)[nH]nc2c1C(C)(C)C.Cn1nc(C(C)(C)C)c2ccccc21
InChIInChI=1S/C14H17N.C13H18N2.C13H16N2.C13H17NO.C13H15NO.C13H19N.C12H15FN2.C12H16N2.C12H15N.C12H16O2.C11H12F2O2/c1-10-8-9-11-6-5-7-12(13(11)15-10)14(2,3)4;1-8-6-7-10-9(2)14-15-12(10)11(8)13(3,4)5;1-13(2,3)12-10-7-5-4-6-9(10)8-11(14)15-12;1-13(2,3)10-5-4-6-11-9(10)7-8-12(15)14-11;1-13(2,3)12-10-7-5-4-6-9(10)8-11(15)14-12;1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-7-8-5-6-9(13)10(12(2,3)4)11(8)15-14-7;1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-10(2,3)7-5-4-6-8-9(7)15-11(12,13)14-8/h5-9,15H,1H2,2-4H3;6-7H,1-5H3,(H,14,15);4-8H,1-3H3,(H2,14,15);4-6H,7-8H2,1-3H3,(H,14,15);4-8H,1-3H3,(H,14,15);4,7-8,14H,5-6,9H2,1-3H3;5-6H,1-4H3,(H,14,15);5-8H,1-4H3;4-8,13H,1-3H3;4-6H,7-8H2,1-3H3;4-6H,1-3H3
InChIKeyAGNHWWRLYXIWAB-UHFFFAOYSA-N
XLogP35.27
TPSA252.82 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002170.00
LogP ≤ 535.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;8-tert-butyl-2-methylidene-1H-quinoline;3-tert-butyl-1-methylindazole;5-tert-butyl-1,2,3,4-tetrahydroquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;8-tert-butyl-2-methylidene-1H-quinoline;3-tert-butyl-1-methylindazole;5-tert-butyl-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;8-tert-butyl-2-methylidene-1H-quinoline;3-tert-butyl-1-methylindazole;5-tert-butyl-1,2,3,4-tetrahydroquinoline (CID 157108038) is 4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;8-tert-butyl-2-methylidene-1H-quinoline;3-tert-butyl-1-methylindazole;5-tert-butyl-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;8-tert-butyl-2-methylidene-1H-quinoline;3-tert-butyl-1-methylindazole;5-tert-butyl-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;8-tert-butyl-2-methylidene-1H-quinoline;3-tert-butyl-1-methylindazole;5-tert-butyl-1,2,3,4-tetrahydroquinoline is C=C1C=Cc2cccc(C(C)(C)C)c2N1.CC(C)(C)c1[nH]c(=O)cc2ccccc12.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1cccc2c1CCC(=O)N2.CC(C)(C)c1cccc2c1CCCN2.CC(C)(C)c1cccc2c1OC(F)(F)O2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1nc(N)cc2ccccc12.Cc1[nH]nc2c(C(C)(C)C)c(F)ccc12.Cc1ccc2c(C)[nH]nc2c1C(C)(C)C.Cn1nc(C(C)(C)C)c2ccccc21.
What is the InChIKey of 4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;8-tert-butyl-2-methylidene-1H-quinoline;3-tert-butyl-1-methylindazole;5-tert-butyl-1,2,3,4-tetrahydroquinoline?
The InChIKey is AGNHWWRLYXIWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N.C13H18N2.C13H16N2.C13H17NO.C13H15NO.C13H19N.C12H15FN2.C12H16N2.C12H15N.C12H16O2.C11H12F2O2/c1-10-8-9-11-6-5-7-12(13(11)15-10)14(2,3)4;1-8-6-7-10-9(2)14-15-12(10)11(8)13(3,4)5;1-13(2,3)12-10-7-5-4-6-9(10)8-11(14)15-12;1-13(2,3)10-5-4-6-11-9(10)7-8-12(15)14-11;1-13(2,3)12-10-7-5-4-6-9(10)8-11(15)14-12;1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-7-8-5-6-9(13)10(12(2,3)4)11(8)15-14-7;1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-10(2,3)7-5-4-6-8-9(7)15-11(12,13)14-8/h5-9,15H,1H2,2-4H3;6-7H,1-5H3,(H,14,15);4-8H,1-3H3,(H2,14,15);4-6H,7-8H2,1-3H3,(H,14,15);4-8H,1-3H3,(H,14,15);4,7-8,14H,5-6,9H2,1-3H3;5-6H,1-4H3,(H,14,15);5-8H,1-4H3;4-8,13H,1-3H3;4-6H,7-8H2,1-3H3;4-6H,1-3H3.
What are the key properties of 4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;8-tert-butyl-2-methylidene-1H-quinoline;3-tert-butyl-1-methylindazole;5-tert-butyl-1,2,3,4-tetrahydroquinoline?
4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;8-tert-butyl-2-methylidene-1H-quinoline;3-tert-butyl-1-methylindazole;5-tert-butyl-1,2,3,4-tetrahydroquinoline has a molecular weight of 2170.00 g/mol, XLogP of 35.27, 0 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;8-tert-butyl-2-methylidene-1H-quinoline;3-tert-butyl-1-methylindazole;5-tert-butyl-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 157108038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).