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

C63H97FN2O3 — CID 157242771

IUPAC2-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
SMILESC.C.C.C.C.CC(C)(C)c1c(O)cccc1F.CC(C)(C)c1cc(O)cc2ccccc12.Cc1ccc(O)cc1C(C)(C)C.Cc1ccc2[nH]ncc2c1C(C)(C)C.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C14H16O.C12H16N2.C11H16O.C11H16.C10H13FO.5CH4/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(12)7-10(8)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)9-7(11)5-4-6-8(9)12;;;;;/h4-9,15H,1-3H3;5-7H,1-4H3,(H,13,14);5-7,12H,1-4H3;5-8H,1-4H3;4-6,12H,1-3H3;5*1H4
InChIKeyAVKCKVDVHHRFIH-UHFFFAOYSA-N
MW949.48 g/mol
LogP19.31
Rot. Bonds

About 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

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 (PubChem CID 157242771) has the molecular formula C63H97FN2O3 and a molecular weight of 949.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID157242771
Molecular FormulaC63H97FN2O3
Molecular Weight949.48 g/mol
Exact Mass948.75
IUPAC Name2-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
SMILESC.C.C.C.C.CC(C)(C)c1c(O)cccc1F.CC(C)(C)c1cc(O)cc2ccccc12.Cc1ccc(O)cc1C(C)(C)C.Cc1ccc2[nH]ncc2c1C(C)(C)C.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C14H16O.C12H16N2.C11H16O.C11H16.C10H13FO.5CH4/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(12)7-10(8)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)9-7(11)5-4-6-8(9)12;;;;;/h4-9,15H,1-3H3;5-7H,1-4H3,(H,13,14);5-7,12H,1-4H3;5-8H,1-4H3;4-6,12H,1-3H3;5*1H4
InChIKeyAVKCKVDVHHRFIH-UHFFFAOYSA-N
XLogP19.31
TPSA89.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.48
LogP ≤ 519.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

4-(dimethylsulfamoylamino)-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazole
CID 136901416
4-[4-(diethylphosphorylamino)-1H-indazol-6-yl]-5-ethyl-2-fluorophenol
CID 155540488
2-fluoro-4-(1H-indazol-6-yl)phenol
CID 145956264
4-(1H-indazol-6-yl)-2-methylphenol
CID 145950269
3-fluoro-4-(1H-indazol-6-yl)phenol
CID 145957742
4-(1H-indazol-6-yl)-3-methylphenol
CID 145958601
(6aR,11aS)-7,7,11a-trimethyl-4-propan-2-yl-6,6a,8,11-tetrahydro-5H-naphtho[1,2-f]indazol-3-ol
CID 71460289
3-[1-[[3-Amino-5-[(3,5-difluorophenyl)methyl]phenyl]-diphenylmethyl]indazol-6-yl]-4-methylphenol
CID 121418118
3-[3-amino-5-[(3,5-difluorophenyl)methyl]-4-trityl-1H-indazol-6-yl]-4-methylphenol
CID 121418121
4-(1H-indazol-6-yl)-3-(2,2,2-trifluoroethyl)phenol
CID 136617752
5-ethyl-2-fluoro-4-(1H-indazol-6-yl)phenol
CID 141354845
5-ethyl-2-fluoro-4-(4-fluoro-1H-indazol-6-yl)phenol
CID 151398288

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.C.CC(C)(C)c1c(O)cccc1F.CC(C)(C)c1cc(O)cc2ccccc12.Cc1ccc(O)cc1C(C)(C)C.Cc1ccc2[nH]ncc2c1C(C)(C)C.Cc1ccccc1C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is AVKCKVDVHHRFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O.C12H16N2.C11H16O.C11H16.C10H13FO.5CH4/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(12)7-10(8)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)9-7(11)5-4-6-8(9)12;;;;;/h4-9,15H,1-3H3;5-7H,1-4H3,(H,13,14);5-7,12H,1-4H3;5-8H,1-4H3;4-6,12H,1-3H3;5*1H4.
What are the key properties of 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?
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 has a molecular weight of 949.48 g/mol, XLogP of 19.31, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157242771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).