3-tert-butylbenzoic acid;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-2-methoxypyridine;2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;4-tert-butylpyridine;5-tert-butylpyrimidine;3-tert-butylthiophene

C170H243F5N4O6S7 — CID 157340032

IUPAC3-tert-butylbenzoic acid;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-2-methoxypyridine;2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;4-tert-butylpyridine;5-tert-butylpyrimidine;3-tert-butylthiophene
SMILESCC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1cccc(C(=O)O)c1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1O.CC(C)(C)c1ccncc1.CC(C)(C)c1ccsc1.CC(C)(C)c1cncnc1.COc1ccc(C(C)(C)C)cn1.Cc1cc(C(C)(C)C)cs1.Cc1ccc(C(C)(C)C)s1.Cc1ccsc1C(C)(C)C.Cc1csc(C(C)(C)C)c1.Cc1cscc1C(C)(C)C.Cc1sccc1C(C)(C)C
InChIInChI=1S/C11H14O2.C10H12F2.3C10H13F.C10H15NO.3C10H14O.C9H13N.6C9H14S.C8H12N2.C8H12S/c1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-5-6-9(12-4)11-7-8;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-9(2,3)8-4-6-10-7-5-8;1-7-5-10-6-8(7)9(2,3)4;1-7-5-8(6-10-7)9(2,3)4;1-7-5-8(10-6-7)9(2,3)4;1-7-8(5-6-10-7)9(2,3)4;1-7-5-6-10-8(7)9(2,3)4;1-7-5-6-8(10-7)9(2,3)4;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-4-5-9-6-7/h4-7H,1-3H3,(H,12,13);4-6H,1-3H3;3*4-7H,1-3H3;5-7H,1-4H3;3*4-7,11H,1-3H3;4-7H,1-3H3;6*5-6H,1-4H3;4-6H,1-3H3;4-6H,1-3H3
InChIKeyBGHDUCLLJDCAFS-UHFFFAOYSA-N
MW2758.29 g/mol
LogP53.09
Rot. Bonds2

About 3-tert-butylbenzoic acid;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-2-methoxypyridine;2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;4-tert-butylpyridine;5-tert-butylpyrimidine;3-tert-butylthiophene

3-tert-butylbenzoic acid;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-2-methoxypyridine;2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;4-tert-butylpyridine;5-tert-butylpyrimidine;3-tert-butylthiophene (PubChem CID 157340032) has the molecular formula C170H243F5N4O6S7 and a molecular weight of 2758.29 g/mol. Its IUPAC name is 3-tert-butylbenzoic acid;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-2-methoxypyridine;2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;4-tert-butylpyridine;5-tert-butylpyrimidine;3-tert-butylthiophene.

Molecular Properties

Compound Name3-tert-butylbenzoic acid;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-2-methoxypyridine;2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;4-tert-butylpyridine;5-tert-butylpyrimidine;3-tert-butylthiophene
PubChem CID157340032
Molecular FormulaC170H243F5N4O6S7
Molecular Weight2758.29 g/mol
Exact Mass2755.68
IUPAC Name3-tert-butylbenzoic acid;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-2-methoxypyridine;2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;4-tert-butylpyridine;5-tert-butylpyrimidine;3-tert-butylthiophene
SMILESCC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1cccc(C(=O)O)c1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1O.CC(C)(C)c1ccncc1.CC(C)(C)c1ccsc1.CC(C)(C)c1cncnc1.COc1ccc(C(C)(C)C)cn1.Cc1cc(C(C)(C)C)cs1.Cc1ccc(C(C)(C)C)s1.Cc1ccsc1C(C)(C)C.Cc1csc(C(C)(C)C)c1.Cc1cscc1C(C)(C)C.Cc1sccc1C(C)(C)C
InChIInChI=1S/C11H14O2.C10H12F2.3C10H13F.C10H15NO.3C10H14O.C9H13N.6C9H14S.C8H12N2.C8H12S/c1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-5-6-9(12-4)11-7-8;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-9(2,3)8-4-6-10-7-5-8;1-7-5-10-6-8(7)9(2,3)4;1-7-5-8(6-10-7)9(2,3)4;1-7-5-8(10-6-7)9(2,3)4;1-7-8(5-6-10-7)9(2,3)4;1-7-5-6-10-8(7)9(2,3)4;1-7-5-6-8(10-7)9(2,3)4;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-4-5-9-6-7/h4-7H,1-3H3,(H,12,13);4-6H,1-3H3;3*4-7H,1-3H3;5-7H,1-4H3;3*4-7,11H,1-3H3;4-7H,1-3H3;6*5-6H,1-4H3;4-6H,1-3H3;4-6H,1-3H3
InChIKeyBGHDUCLLJDCAFS-UHFFFAOYSA-N
XLogP53.09
TPSA158.78 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002758.29
LogP ≤ 553.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 3-tert-butylbenzoic acid;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-2-methoxypyridine;2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;4-tert-butylpyridine;5-tert-butylpyrimidine;3-tert-butylthiophene with MolForge

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Launch Full Analysis

Related Compounds

1-(2-Fluorophenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione;1-(2-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione;bis(1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione);1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyridin-3-yl-4-thiophen-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-thiophen-2-ylbutane-1,4-dione;1-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
CID 158336362

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylbenzoic acid;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-2-methoxypyridine;2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;4-tert-butylpyridine;5-tert-butylpyrimidine;3-tert-butylthiophene?
The IUPAC name of 3-tert-butylbenzoic acid;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-2-methoxypyridine;2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;4-tert-butylpyridine;5-tert-butylpyrimidine;3-tert-butylthiophene (CID 157340032) is 3-tert-butylbenzoic acid;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-2-methoxypyridine;2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;4-tert-butylpyridine;5-tert-butylpyrimidine;3-tert-butylthiophene.
What is the SMILES notation for 3-tert-butylbenzoic acid;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-2-methoxypyridine;2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;4-tert-butylpyridine;5-tert-butylpyrimidine;3-tert-butylthiophene?
The canonical SMILES for 3-tert-butylbenzoic acid;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-2-methoxypyridine;2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;4-tert-butylpyridine;5-tert-butylpyrimidine;3-tert-butylthiophene is CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1cccc(C(=O)O)c1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1O.CC(C)(C)c1ccncc1.CC(C)(C)c1ccsc1.CC(C)(C)c1cncnc1.COc1ccc(C(C)(C)C)cn1.Cc1cc(C(C)(C)C)cs1.Cc1ccc(C(C)(C)C)s1.Cc1ccsc1C(C)(C)C.Cc1csc(C(C)(C)C)c1.Cc1cscc1C(C)(C)C.Cc1sccc1C(C)(C)C.
What is the InChIKey of 3-tert-butylbenzoic acid;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-2-methoxypyridine;2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;4-tert-butylpyridine;5-tert-butylpyrimidine;3-tert-butylthiophene?
The InChIKey is BGHDUCLLJDCAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C10H12F2.3C10H13F.C10H15NO.3C10H14O.C9H13N.6C9H14S.C8H12N2.C8H12S/c1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-5-6-9(12-4)11-7-8;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-9(2,3)8-4-6-10-7-5-8;1-7-5-10-6-8(7)9(2,3)4;1-7-5-8(6-10-7)9(2,3)4;1-7-5-8(10-6-7)9(2,3)4;1-7-8(5-6-10-7)9(2,3)4;1-7-5-6-10-8(7)9(2,3)4;1-7-5-6-8(10-7)9(2,3)4;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-4-5-9-6-7/h4-7H,1-3H3,(H,12,13);4-6H,1-3H3;3*4-7H,1-3H3;5-7H,1-4H3;3*4-7,11H,1-3H3;4-7H,1-3H3;6*5-6H,1-4H3;4-6H,1-3H3;4-6H,1-3H3.
What are the key properties of 3-tert-butylbenzoic acid;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-2-methoxypyridine;2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;4-tert-butylpyridine;5-tert-butylpyrimidine;3-tert-butylthiophene?
3-tert-butylbenzoic acid;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-2-methoxypyridine;2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;4-tert-butylpyridine;5-tert-butylpyrimidine;3-tert-butylthiophene has a molecular weight of 2758.29 g/mol, XLogP of 53.09, 2 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylbenzoic acid;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-2-methoxypyridine;2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;4-tert-butylpyridine;5-tert-butylpyrimidine;3-tert-butylthiophene is sourced from PubChem (CID 157340032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).