1-tert-butyladamantane;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,3-di(propan-2-yl)benzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;1-tert-butyl-2-(trifluoromethyl)benzene;1,2-ditert-butylbenzene;2,2,3,3-tetramethylbutane

C107H160Cl2F8 — CID 157150445

IUPAC1-tert-butyladamantane;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,3-di(propan-2-yl)benzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;1-tert-butyl-2-(trifluoromethyl)benzene;1,2-ditert-butylbenzene;2,2,3,3-tetramethylbutane
SMILESCC(C)(C)C(C)(C)C.CC(C)(C)C12CC3CC(CC(C3)C1)C2.CC(C)(C)c1c(Cl)cccc1Cl.CC(C)(C)c1c(F)c(F)c(F)c(F)c1F.CC(C)(C)c1ccccc1C(C)(C)C.CC(C)(C)c1ccccc1C(F)(F)F.CC(C)c1cccc(C(C)C)c1C(C)(C)C.Cc1cc(C)cc(C(C)(C)C)c1.Cc1cccc(C)c1C(C)(C)C
InChIInChI=1S/C16H26.C14H24.C14H22.2C12H18.C11H13F3.C10H12Cl2.C10H9F5.C8H18/c1-11(2)13-9-8-10-14(12(3)4)15(13)16(5,6)7;1-13(2,3)14-7-10-4-11(8-14)6-12(5-10)9-14;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;1-9-6-10(2)8-11(7-9)12(3,4)5;1-9-7-6-8-10(2)11(9)12(3,4)5;1-10(2,3)8-6-4-5-7-9(8)11(12,13)14;1-10(2,3)9-7(11)5-4-6-8(9)12;1-10(2,3)4-5(11)7(13)9(15)8(14)6(4)12;1-7(2,3)8(4,5)6/h8-12H,1-7H3;10-12H,4-9H2,1-3H3;7-10H,1-6H3;2*6-8H,1-5H3;4-7H,1-3H3;4-6H,1-3H3;1-3H3;1-6H3
InChIKeyALERKQPEWVTAPA-UHFFFAOYSA-N
MW1669.35 g/mol
LogP36.02
Rot. Bonds2

About 1-tert-butyladamantane;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,3-di(propan-2-yl)benzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;1-tert-butyl-2-(trifluoromethyl)benzene;1,2-ditert-butylbenzene;2,2,3,3-tetramethylbutane

1-tert-butyladamantane;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,3-di(propan-2-yl)benzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;1-tert-butyl-2-(trifluoromethyl)benzene;1,2-ditert-butylbenzene;2,2,3,3-tetramethylbutane (PubChem CID 157150445) has the molecular formula C107H160Cl2F8 and a molecular weight of 1669.35 g/mol. Its IUPAC name is 1-tert-butyladamantane;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,3-di(propan-2-yl)benzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;1-tert-butyl-2-(trifluoromethyl)benzene;1,2-ditert-butylbenzene;2,2,3,3-tetramethylbutane.

Molecular Properties

Compound Name1-tert-butyladamantane;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,3-di(propan-2-yl)benzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;1-tert-butyl-2-(trifluoromethyl)benzene;1,2-ditert-butylbenzene;2,2,3,3-tetramethylbutane
PubChem CID157150445
Molecular FormulaC107H160Cl2F8
Molecular Weight1669.35 g/mol
Exact Mass1667.18
IUPAC Name1-tert-butyladamantane;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,3-di(propan-2-yl)benzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;1-tert-butyl-2-(trifluoromethyl)benzene;1,2-ditert-butylbenzene;2,2,3,3-tetramethylbutane
SMILESCC(C)(C)C(C)(C)C.CC(C)(C)C12CC3CC(CC(C3)C1)C2.CC(C)(C)c1c(Cl)cccc1Cl.CC(C)(C)c1c(F)c(F)c(F)c(F)c1F.CC(C)(C)c1ccccc1C(C)(C)C.CC(C)(C)c1ccccc1C(F)(F)F.CC(C)c1cccc(C(C)C)c1C(C)(C)C.Cc1cc(C)cc(C(C)(C)C)c1.Cc1cccc(C)c1C(C)(C)C
InChIInChI=1S/C16H26.C14H24.C14H22.2C12H18.C11H13F3.C10H12Cl2.C10H9F5.C8H18/c1-11(2)13-9-8-10-14(12(3)4)15(13)16(5,6)7;1-13(2,3)14-7-10-4-11(8-14)6-12(5-10)9-14;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;1-9-6-10(2)8-11(7-9)12(3,4)5;1-9-7-6-8-10(2)11(9)12(3,4)5;1-10(2,3)8-6-4-5-7-9(8)11(12,13)14;1-10(2,3)9-7(11)5-4-6-8(9)12;1-10(2,3)4-5(11)7(13)9(15)8(14)6(4)12;1-7(2,3)8(4,5)6/h8-12H,1-7H3;10-12H,4-9H2,1-3H3;7-10H,1-6H3;2*6-8H,1-5H3;4-7H,1-3H3;4-6H,1-3H3;1-3H3;1-6H3
InChIKeyALERKQPEWVTAPA-UHFFFAOYSA-N
XLogP36.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001669.35
LogP ≤ 536.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-tert-butyladamantane;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,3-di(propan-2-yl)benzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;1-tert-butyl-2-(trifluoromethyl)benzene;1,2-ditert-butylbenzene;2,2,3,3-tetramethylbutane 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-butyladamantane;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,3-di(propan-2-yl)benzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;1-tert-butyl-2-(trifluoromethyl)benzene;1,2-ditert-butylbenzene;2,2,3,3-tetramethylbutane?
The IUPAC name of 1-tert-butyladamantane;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,3-di(propan-2-yl)benzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;1-tert-butyl-2-(trifluoromethyl)benzene;1,2-ditert-butylbenzene;2,2,3,3-tetramethylbutane (CID 157150445) is 1-tert-butyladamantane;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,3-di(propan-2-yl)benzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;1-tert-butyl-2-(trifluoromethyl)benzene;1,2-ditert-butylbenzene;2,2,3,3-tetramethylbutane.
What is the SMILES notation for 1-tert-butyladamantane;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,3-di(propan-2-yl)benzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;1-tert-butyl-2-(trifluoromethyl)benzene;1,2-ditert-butylbenzene;2,2,3,3-tetramethylbutane?
The canonical SMILES for 1-tert-butyladamantane;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,3-di(propan-2-yl)benzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;1-tert-butyl-2-(trifluoromethyl)benzene;1,2-ditert-butylbenzene;2,2,3,3-tetramethylbutane is CC(C)(C)C(C)(C)C.CC(C)(C)C12CC3CC(CC(C3)C1)C2.CC(C)(C)c1c(Cl)cccc1Cl.CC(C)(C)c1c(F)c(F)c(F)c(F)c1F.CC(C)(C)c1ccccc1C(C)(C)C.CC(C)(C)c1ccccc1C(F)(F)F.CC(C)c1cccc(C(C)C)c1C(C)(C)C.Cc1cc(C)cc(C(C)(C)C)c1.Cc1cccc(C)c1C(C)(C)C.
What is the InChIKey of 1-tert-butyladamantane;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,3-di(propan-2-yl)benzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;1-tert-butyl-2-(trifluoromethyl)benzene;1,2-ditert-butylbenzene;2,2,3,3-tetramethylbutane?
The InChIKey is ALERKQPEWVTAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26.C14H24.C14H22.2C12H18.C11H13F3.C10H12Cl2.C10H9F5.C8H18/c1-11(2)13-9-8-10-14(12(3)4)15(13)16(5,6)7;1-13(2,3)14-7-10-4-11(8-14)6-12(5-10)9-14;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;1-9-6-10(2)8-11(7-9)12(3,4)5;1-9-7-6-8-10(2)11(9)12(3,4)5;1-10(2,3)8-6-4-5-7-9(8)11(12,13)14;1-10(2,3)9-7(11)5-4-6-8(9)12;1-10(2,3)4-5(11)7(13)9(15)8(14)6(4)12;1-7(2,3)8(4,5)6/h8-12H,1-7H3;10-12H,4-9H2,1-3H3;7-10H,1-6H3;2*6-8H,1-5H3;4-7H,1-3H3;4-6H,1-3H3;1-3H3;1-6H3.
What are the key properties of 1-tert-butyladamantane;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,3-di(propan-2-yl)benzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;1-tert-butyl-2-(trifluoromethyl)benzene;1,2-ditert-butylbenzene;2,2,3,3-tetramethylbutane?
1-tert-butyladamantane;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,3-di(propan-2-yl)benzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;1-tert-butyl-2-(trifluoromethyl)benzene;1,2-ditert-butylbenzene;2,2,3,3-tetramethylbutane has a molecular weight of 1669.35 g/mol, XLogP of 36.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyladamantane;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,3-di(propan-2-yl)benzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;1-tert-butyl-2-(trifluoromethyl)benzene;1,2-ditert-butylbenzene;2,2,3,3-tetramethylbutane is sourced from PubChem (CID 157150445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).