1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chlorophenol;4-tert-butyl-1,2-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2,6-difluorophenol;4-tert-butyl-1,2-dimethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;1-tert-butyl-3-methoxybenzene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-3-(trifluoromethyl)benzene;1-tert-butyl-4-(trifluoromethyl)benzene;4-tert-butyl-2-(trifluoromethyl)phenol

C166H215Cl5F16O9 — CID 159647230

IUPAC1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chlorophenol;4-tert-butyl-1,2-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2,6-difluorophenol;4-tert-butyl-1,2-dimethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;1-tert-butyl-3-methoxybenzene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-3-(trifluoromethyl)benzene;1-tert-butyl-4-(trifluoromethyl)benzene;4-tert-butyl-2-(trifluoromethyl)phenol
SMILESCC(C)(C)c1cc(F)c(O)c(F)c1.CC(C)(C)c1ccc(C(F)(F)F)cc1.CC(C)(C)c1ccc(Cl)c(Cl)c1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(O)c(C(F)(F)F)c1.CC(C)(C)c1ccc(O)c(Cl)c1.CC(C)(C)c1ccc(O)c(F)c1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1cccc(O)c1.COc1ccc(C(C)(C)C)cc1OC.COc1cccc(C(C)(C)C)c1
InChIInChI=1S/C12H18O2.C11H13F3O.2C11H13F3.C11H16O.C10H12Cl2.C10H13ClO.2C10H13Cl.C10H12F2O.C10H12F2.C10H13FO.2C10H13F.2C10H14O/c1-12(2,3)9-6-7-10(13-4)11(8-9)14-5;1-10(2,3)7-4-5-9(15)8(6-7)11(12,13)14;1-10(2,3)8-4-6-9(7-5-8)11(12,13)14;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-11(2,3)9-6-5-7-10(8-9)12-4;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)7-4-5-9(12)8(11)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)6-4-7(11)9(13)8(12)5-6;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)7-4-5-9(12)8(11)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)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8/h6-8H,1-5H3;4-6,15H,1-3H3;2*4-7H,1-3H3;5-8H,1-4H3;4-6H,1-3H3;4-6,12H,1-3H3;2*4-7H,1-3H3;4-5,13H,1-3H3;4-6H,1-3H3;4-6,12H,1-3H3;2*4-7H,1-3H3;2*4-7,11H,1-3H3
InChIKeyMRCNQHUMHVHCOH-UHFFFAOYSA-N
MW2835.77 g/mol
LogP53.30
Rot. Bonds3

About 1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chlorophenol;4-tert-butyl-1,2-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2,6-difluorophenol;4-tert-butyl-1,2-dimethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;1-tert-butyl-3-methoxybenzene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-3-(trifluoromethyl)benzene;1-tert-butyl-4-(trifluoromethyl)benzene;4-tert-butyl-2-(trifluoromethyl)phenol

1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chlorophenol;4-tert-butyl-1,2-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2,6-difluorophenol;4-tert-butyl-1,2-dimethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;1-tert-butyl-3-methoxybenzene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-3-(trifluoromethyl)benzene;1-tert-butyl-4-(trifluoromethyl)benzene;4-tert-butyl-2-(trifluoromethyl)phenol (PubChem CID 159647230) has the molecular formula C166H215Cl5F16O9 and a molecular weight of 2835.77 g/mol. Its IUPAC name is 1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chlorophenol;4-tert-butyl-1,2-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2,6-difluorophenol;4-tert-butyl-1,2-dimethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;1-tert-butyl-3-methoxybenzene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-3-(trifluoromethyl)benzene;1-tert-butyl-4-(trifluoromethyl)benzene;4-tert-butyl-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chlorophenol;4-tert-butyl-1,2-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2,6-difluorophenol;4-tert-butyl-1,2-dimethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;1-tert-butyl-3-methoxybenzene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-3-(trifluoromethyl)benzene;1-tert-butyl-4-(trifluoromethyl)benzene;4-tert-butyl-2-(trifluoromethyl)phenol
PubChem CID159647230
Molecular FormulaC166H215Cl5F16O9
Molecular Weight2835.77 g/mol
Exact Mass2831.46
IUPAC Name1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chlorophenol;4-tert-butyl-1,2-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2,6-difluorophenol;4-tert-butyl-1,2-dimethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;1-tert-butyl-3-methoxybenzene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-3-(trifluoromethyl)benzene;1-tert-butyl-4-(trifluoromethyl)benzene;4-tert-butyl-2-(trifluoromethyl)phenol
SMILESCC(C)(C)c1cc(F)c(O)c(F)c1.CC(C)(C)c1ccc(C(F)(F)F)cc1.CC(C)(C)c1ccc(Cl)c(Cl)c1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(O)c(C(F)(F)F)c1.CC(C)(C)c1ccc(O)c(Cl)c1.CC(C)(C)c1ccc(O)c(F)c1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1cccc(O)c1.COc1ccc(C(C)(C)C)cc1OC.COc1cccc(C(C)(C)C)c1
InChIInChI=1S/C12H18O2.C11H13F3O.2C11H13F3.C11H16O.C10H12Cl2.C10H13ClO.2C10H13Cl.C10H12F2O.C10H12F2.C10H13FO.2C10H13F.2C10H14O/c1-12(2,3)9-6-7-10(13-4)11(8-9)14-5;1-10(2,3)7-4-5-9(15)8(6-7)11(12,13)14;1-10(2,3)8-4-6-9(7-5-8)11(12,13)14;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-11(2,3)9-6-5-7-10(8-9)12-4;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)7-4-5-9(12)8(11)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)6-4-7(11)9(13)8(12)5-6;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)7-4-5-9(12)8(11)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)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8/h6-8H,1-5H3;4-6,15H,1-3H3;2*4-7H,1-3H3;5-8H,1-4H3;4-6H,1-3H3;4-6,12H,1-3H3;2*4-7H,1-3H3;4-5,13H,1-3H3;4-6H,1-3H3;4-6,12H,1-3H3;2*4-7H,1-3H3;2*4-7,11H,1-3H3
InChIKeyMRCNQHUMHVHCOH-UHFFFAOYSA-N
XLogP53.30
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002835.77
LogP ≤ 553.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chlorophenol;4-tert-butyl-1,2-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2,6-difluorophenol;4-tert-butyl-1,2-dimethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;1-tert-butyl-3-methoxybenzene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-3-(trifluoromethyl)benzene;1-tert-butyl-4-(trifluoromethyl)benzene;4-tert-butyl-2-(trifluoromethyl)phenol 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-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chlorophenol;4-tert-butyl-1,2-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2,6-difluorophenol;4-tert-butyl-1,2-dimethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;1-tert-butyl-3-methoxybenzene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-3-(trifluoromethyl)benzene;1-tert-butyl-4-(trifluoromethyl)benzene;4-tert-butyl-2-(trifluoromethyl)phenol?
The IUPAC name of 1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chlorophenol;4-tert-butyl-1,2-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2,6-difluorophenol;4-tert-butyl-1,2-dimethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;1-tert-butyl-3-methoxybenzene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-3-(trifluoromethyl)benzene;1-tert-butyl-4-(trifluoromethyl)benzene;4-tert-butyl-2-(trifluoromethyl)phenol (CID 159647230) is 1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chlorophenol;4-tert-butyl-1,2-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2,6-difluorophenol;4-tert-butyl-1,2-dimethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;1-tert-butyl-3-methoxybenzene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-3-(trifluoromethyl)benzene;1-tert-butyl-4-(trifluoromethyl)benzene;4-tert-butyl-2-(trifluoromethyl)phenol.
What is the SMILES notation for 1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chlorophenol;4-tert-butyl-1,2-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2,6-difluorophenol;4-tert-butyl-1,2-dimethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;1-tert-butyl-3-methoxybenzene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-3-(trifluoromethyl)benzene;1-tert-butyl-4-(trifluoromethyl)benzene;4-tert-butyl-2-(trifluoromethyl)phenol?
The canonical SMILES for 1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chlorophenol;4-tert-butyl-1,2-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2,6-difluorophenol;4-tert-butyl-1,2-dimethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;1-tert-butyl-3-methoxybenzene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-3-(trifluoromethyl)benzene;1-tert-butyl-4-(trifluoromethyl)benzene;4-tert-butyl-2-(trifluoromethyl)phenol is CC(C)(C)c1cc(F)c(O)c(F)c1.CC(C)(C)c1ccc(C(F)(F)F)cc1.CC(C)(C)c1ccc(Cl)c(Cl)c1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(O)c(C(F)(F)F)c1.CC(C)(C)c1ccc(O)c(Cl)c1.CC(C)(C)c1ccc(O)c(F)c1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1cccc(O)c1.COc1ccc(C(C)(C)C)cc1OC.COc1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chlorophenol;4-tert-butyl-1,2-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2,6-difluorophenol;4-tert-butyl-1,2-dimethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;1-tert-butyl-3-methoxybenzene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-3-(trifluoromethyl)benzene;1-tert-butyl-4-(trifluoromethyl)benzene;4-tert-butyl-2-(trifluoromethyl)phenol?
The InChIKey is MRCNQHUMHVHCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2.C11H13F3O.2C11H13F3.C11H16O.C10H12Cl2.C10H13ClO.2C10H13Cl.C10H12F2O.C10H12F2.C10H13FO.2C10H13F.2C10H14O/c1-12(2,3)9-6-7-10(13-4)11(8-9)14-5;1-10(2,3)7-4-5-9(15)8(6-7)11(12,13)14;1-10(2,3)8-4-6-9(7-5-8)11(12,13)14;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-11(2,3)9-6-5-7-10(8-9)12-4;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)7-4-5-9(12)8(11)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)6-4-7(11)9(13)8(12)5-6;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)7-4-5-9(12)8(11)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)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8/h6-8H,1-5H3;4-6,15H,1-3H3;2*4-7H,1-3H3;5-8H,1-4H3;4-6H,1-3H3;4-6,12H,1-3H3;2*4-7H,1-3H3;4-5,13H,1-3H3;4-6H,1-3H3;4-6,12H,1-3H3;2*4-7H,1-3H3;2*4-7,11H,1-3H3.
What are the key properties of 1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chlorophenol;4-tert-butyl-1,2-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2,6-difluorophenol;4-tert-butyl-1,2-dimethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;1-tert-butyl-3-methoxybenzene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-3-(trifluoromethyl)benzene;1-tert-butyl-4-(trifluoromethyl)benzene;4-tert-butyl-2-(trifluoromethyl)phenol?
1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chlorophenol;4-tert-butyl-1,2-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2,6-difluorophenol;4-tert-butyl-1,2-dimethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;1-tert-butyl-3-methoxybenzene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-3-(trifluoromethyl)benzene;1-tert-butyl-4-(trifluoromethyl)benzene;4-tert-butyl-2-(trifluoromethyl)phenol has a molecular weight of 2835.77 g/mol, XLogP of 53.30, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chlorophenol;4-tert-butyl-1,2-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2,6-difluorophenol;4-tert-butyl-1,2-dimethoxybenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;1-tert-butyl-3-methoxybenzene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-3-(trifluoromethyl)benzene;1-tert-butyl-4-(trifluoromethyl)benzene;4-tert-butyl-2-(trifluoromethyl)phenol is sourced from PubChem (CID 159647230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).