1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethoxy)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene

C123H168F12O — CID 159260029

IUPAC1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethoxy)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene
SMILESCc1cc(F)cc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)c(F)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1C(F)(F)F.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(C(C)(C)C)cc1OC(F)(F)F.Cc1ccc(F)c(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1F.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C12H15F3O.C12H15F3.6C11H15F.3C11H16/c1-8-5-6-9(11(2,3)4)7-10(8)16-12(13,14)15;1-8-5-6-9(11(2,3)4)7-10(8)12(13,14)15;1-8-5-9(11(2,3)4)7-10(12)6-8;2*1-8-5-6-9(7-10(8)12)11(2,3)4;1-8-5-6-10(12)9(7-8)11(2,3)4;1-8-5-6-9(10(12)7-8)11(2,3)4;1-8-6-5-7-9(10(8)12)11(2,3)4;1-9-5-7-10(8-6-9)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4/h5-7H,1-4H3;5-7H,1-4H3;6*5-7H,1-4H3;3*5-8H,1-4H3
InChIKeyKWJRMOIQEPWALG-UHFFFAOYSA-N
MW1890.67 g/mol
LogP38.97
Rot. Bonds1

About 1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethoxy)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene

1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethoxy)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene (PubChem CID 159260029) has the molecular formula C123H168F12O and a molecular weight of 1890.67 g/mol. Its IUPAC name is 1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethoxy)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethoxy)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene
PubChem CID159260029
Molecular FormulaC123H168F12O
Molecular Weight1890.67 g/mol
Exact Mass1889.29
IUPAC Name1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethoxy)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene
SMILESCc1cc(F)cc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)c(F)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1C(F)(F)F.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(C(C)(C)C)cc1OC(F)(F)F.Cc1ccc(F)c(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1F.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C12H15F3O.C12H15F3.6C11H15F.3C11H16/c1-8-5-6-9(11(2,3)4)7-10(8)16-12(13,14)15;1-8-5-6-9(11(2,3)4)7-10(8)12(13,14)15;1-8-5-9(11(2,3)4)7-10(12)6-8;2*1-8-5-6-9(7-10(8)12)11(2,3)4;1-8-5-6-10(12)9(7-8)11(2,3)4;1-8-5-6-9(10(12)7-8)11(2,3)4;1-8-6-5-7-9(10(8)12)11(2,3)4;1-9-5-7-10(8-6-9)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4/h5-7H,1-4H3;5-7H,1-4H3;6*5-7H,1-4H3;3*5-8H,1-4H3
InChIKeyKWJRMOIQEPWALG-UHFFFAOYSA-N
XLogP38.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001890.67
LogP ≤ 538.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethoxy)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethoxy)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethoxy)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene (CID 159260029) is 1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethoxy)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethoxy)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethoxy)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene is Cc1cc(F)cc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)c(F)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1C(F)(F)F.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(C(C)(C)C)cc1OC(F)(F)F.Cc1ccc(F)c(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1F.Cc1ccccc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethoxy)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene?
The InChIKey is KWJRMOIQEPWALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O.C12H15F3.6C11H15F.3C11H16/c1-8-5-6-9(11(2,3)4)7-10(8)16-12(13,14)15;1-8-5-6-9(11(2,3)4)7-10(8)12(13,14)15;1-8-5-9(11(2,3)4)7-10(12)6-8;2*1-8-5-6-9(7-10(8)12)11(2,3)4;1-8-5-6-10(12)9(7-8)11(2,3)4;1-8-5-6-9(10(12)7-8)11(2,3)4;1-8-6-5-7-9(10(8)12)11(2,3)4;1-9-5-7-10(8-6-9)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4/h5-7H,1-4H3;5-7H,1-4H3;6*5-7H,1-4H3;3*5-8H,1-4H3.
What are the key properties of 1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethoxy)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene?
1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethoxy)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene has a molecular weight of 1890.67 g/mol, XLogP of 38.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethoxy)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 159260029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).