2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol

C70H87F5N6O2 — CID 158569101

IUPAC2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol
SMILESCC(C)(C)c1c(F)ccc2cn[nH]c12.CC(C)(C)c1c(F)cccc1C(F)F.CC(C)(C)c1c(O)cccc1F.CC(C)(C)c1cc(O)cc2ccccc12.Cc1ccc2[nH]ncc2c1C(C)(C)C.Cc1ccc2cn[nH]c2c1C(C)(C)C
InChIInChI=1S/C14H16O.2C12H16N2.C11H13F3.C11H13FN2.C10H13FO/c1-14(2,3)13-9-11(15)8-10-6-4-5-7-12(10)13;1-8-5-6-10-9(7-13-14-10)11(8)12(2,3)4;1-8-5-6-9-7-13-14-11(9)10(8)12(2,3)4;1-11(2,3)9-7(10(13)14)5-4-6-8(9)12;1-11(2,3)9-8(12)5-4-7-6-13-14-10(7)9;1-10(2,3)9-7(11)5-4-6-8(9)12/h4-9,15H,1-3H3;2*5-7H,1-4H3,(H,13,14);4-6,10H,1-3H3;4-6H,1-3H3,(H,13,14);4-6,12H,1-3H3
InChIKeyHRVZMJIAVZDBEU-UHFFFAOYSA-N
MW1139.50 g/mol
LogP20.07
Rot. Bonds1

About 2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol

2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol (PubChem CID 158569101) has the molecular formula C70H87F5N6O2 and a molecular weight of 1139.50 g/mol. Its IUPAC name is 2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol.

Molecular Properties

Compound Name2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol
PubChem CID158569101
Molecular FormulaC70H87F5N6O2
Molecular Weight1139.50 g/mol
Exact Mass1138.68
IUPAC Name2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol
SMILESCC(C)(C)c1c(F)ccc2cn[nH]c12.CC(C)(C)c1c(F)cccc1C(F)F.CC(C)(C)c1c(O)cccc1F.CC(C)(C)c1cc(O)cc2ccccc12.Cc1ccc2[nH]ncc2c1C(C)(C)C.Cc1ccc2cn[nH]c2c1C(C)(C)C
InChIInChI=1S/C14H16O.2C12H16N2.C11H13F3.C11H13FN2.C10H13FO/c1-14(2,3)13-9-11(15)8-10-6-4-5-7-12(10)13;1-8-5-6-10-9(7-13-14-10)11(8)12(2,3)4;1-8-5-6-9-7-13-14-11(9)10(8)12(2,3)4;1-11(2,3)9-7(10(13)14)5-4-6-8(9)12;1-11(2,3)9-8(12)5-4-7-6-13-14-10(7)9;1-10(2,3)9-7(11)5-4-6-8(9)12/h4-9,15H,1-3H3;2*5-7H,1-4H3,(H,13,14);4-6,10H,1-3H3;4-6H,1-3H3,(H,13,14);4-6,12H,1-3H3
InChIKeyHRVZMJIAVZDBEU-UHFFFAOYSA-N
XLogP20.07
TPSA126.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001139.50
LogP ≤ 520.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol with MolForge

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Related Compounds

1-tert-butyl-2-fluorobenzene;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol;1-tert-butyl-2-(trifluoromethyl)benzene;methane
CID 158020046
2-fluoro-4-[5-[(4-methyl-1H-indazol-5-yl)methyl]-1H-pyrazol-3-yl]phenol
CID 159407069
1-tert-butyl-2-fluorobenzene;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol;1-tert-butyl-2-(trifluoromethyl)benzene
CID 159542368
2-(3,5-difluorophenyl)-N'-hydroxy-3-(1H-indazol-6-yl)-5-propylbenzenecarboximidamide;N'-hydroxy-3-(1H-indazol-5-yl)-2-(2-methoxy-5-methylphenyl)-5-(trifluoromethyl)benzenecarboximidamide
CID 160422917
3-(1H-indazol-5-yl)-2-naphthalen-1-yl-5-(trifluoromethyl)benzene-1,4-diol
CID 175377323
4-[1-(7-tert-butyl-6-methyl-1H-indazol-5-yl)-2-methylpropan-2-yl]naphthalen-2-ol
CID 134386247
4-tert-butyl-7-[2-methyl-2-(5-methyl-1H-indazol-4-yl)propyl]naphthalen-2-ol
CID 138507159
8-[2-methyl-2-(5-methyl-1H-indazol-4-yl)propyl]-4-propan-2-ylnaphthalen-2-ol
CID 138507171
2-tert-butyl-3,4-difluorophenol;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol
CID 157148218
2-tert-butyl-3-fluorophenol;1-tert-butyl-2-methylbenzene;4-tert-butyl-5-methyl-1H-indazole;3-tert-butyl-4-methylphenol;4-tert-butylnaphthalen-2-ol;methane
CID 157242771
2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol
CID 157631847
8H-naphtho[1,2-f]indazol-1-ol
CID 157747259

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol?
The IUPAC name of 2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol (CID 158569101) is 2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol.
What is the SMILES notation for 2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol?
The canonical SMILES for 2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol is CC(C)(C)c1c(F)ccc2cn[nH]c12.CC(C)(C)c1c(F)cccc1C(F)F.CC(C)(C)c1c(O)cccc1F.CC(C)(C)c1cc(O)cc2ccccc12.Cc1ccc2[nH]ncc2c1C(C)(C)C.Cc1ccc2cn[nH]c2c1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol?
The InChIKey is HRVZMJIAVZDBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O.2C12H16N2.C11H13F3.C11H13FN2.C10H13FO/c1-14(2,3)13-9-11(15)8-10-6-4-5-7-12(10)13;1-8-5-6-10-9(7-13-14-10)11(8)12(2,3)4;1-8-5-6-9-7-13-14-11(9)10(8)12(2,3)4;1-11(2,3)9-7(10(13)14)5-4-6-8(9)12;1-11(2,3)9-8(12)5-4-7-6-13-14-10(7)9;1-10(2,3)9-7(11)5-4-6-8(9)12/h4-9,15H,1-3H3;2*5-7H,1-4H3,(H,13,14);4-6,10H,1-3H3;4-6H,1-3H3,(H,13,14);4-6,12H,1-3H3.
What are the key properties of 2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol?
2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol has a molecular weight of 1139.50 g/mol, XLogP of 20.07, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol is sourced from PubChem (CID 158569101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).