2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;tris(1-tert-butyl-2-methylbenzene);(4-tert-butyl-5-methyl-3-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene

C130H184ClF5N4O2 — CID 157397374

About 2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;tris(1-tert-butyl-2-methylbenzene);(4-tert-butyl-5-methyl-3-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene

2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;tris(1-tert-butyl-2-methylbenzene);(4-tert-butyl-5-methyl-3-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene (PubChem CID 157397374) has the molecular formula C130H184ClF5N4O2 and a molecular weight of 1965.37 g/mol. Its IUPAC name is 2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;tris(1-tert-butyl-2-methylbenzene);(4-tert-butyl-5-methyl-3-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: 2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;tris(1-tert-butyl-2-methylbenzene);(4-tert-butyl-5-methyl-3-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene
• PubChem CID: 157397374
• Molecular Formula: C130H184ClF5N4O2
• Molecular Weight: 1965.37 g/mol
• Exact Mass: 1963.40
• IUPAC Name: 2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;tris(1-tert-butyl-2-methylbenzene);(4-tert-butyl-5-methyl-3-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene
• SMILES: CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CN(C)c1ccc(C(C)(C)C)cc1.Cc1cccc(C(C)(C)C)c1C.Cc1cccc(Cl)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1cncc(CO)c1C(C)(C)C
• InChI: InChI=1S/C12H19N.C12H16O.C12H18.C11H15Cl.C11H13F3.C11H17NO.3C11H16.C10H12F2.2C9H13N/c1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-9-7-6-8-11(10(9)2)12(3,4)5;1-8-6-5-7-9(12)10(8)11(2,3)4;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-8-5-12-6-9(7-13)10(8)11(2,3)4;3*1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)7-4-5-8(11)9(12)6-7;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8/h6-9H,1-5H3;5-8H,1-4H3;6-8H,1-5H3;5-7H,1-4H3;4-7H,1-3H3;5-6,13H,7H2,1-4H3;3*5-8H,1-4H3;4-6H,1-3H3;2*4-7H,1-3H3
• InChIKey: BMSRBZQKHMWQSZ-UHFFFAOYSA-N
• XLogP: 37.86
• TPSA: 79.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1965.37
LogP ≤ 5	37.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;tris(1-tert-butyl-2-methylbenzene);(4-tert-butyl-5-methyl-3-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene?

The IUPAC name of 2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;tris(1-tert-butyl-2-methylbenzene);(4-tert-butyl-5-methyl-3-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene (CID 157397374) is 2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;tris(1-tert-butyl-2-methylbenzene);(4-tert-butyl-5-methyl-3-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene.

What is the SMILES notation for 2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;tris(1-tert-butyl-2-methylbenzene);(4-tert-butyl-5-methyl-3-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene?

The canonical SMILES for 2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;tris(1-tert-butyl-2-methylbenzene);(4-tert-butyl-5-methyl-3-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene is CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CN(C)c1ccc(C(C)(C)C)cc1.Cc1cccc(C(C)(C)C)c1C.Cc1cccc(Cl)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1cncc(CO)c1C(C)(C)C.

What is the InChIKey of 2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;tris(1-tert-butyl-2-methylbenzene);(4-tert-butyl-5-methyl-3-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene?

The InChIKey is BMSRBZQKHMWQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N.C12H16O.C12H18.C11H15Cl.C11H13F3.C11H17NO.3C11H16.C10H12F2.2C9H13N/c1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-9-7-6-8-11(10(9)2)12(3,4)5;1-8-6-5-7-9(12)10(8)11(2,3)4;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-8-5-12-6-9(7-13)10(8)11(2,3)4;3*1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)7-4-5-8(11)9(12)6-7;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8/h6-9H,1-5H3;5-8H,1-4H3;6-8H,1-5H3;5-7H,1-4H3;4-7H,1-3H3;5-6,13H,7H2,1-4H3;3*5-8H,1-4H3;4-6H,1-3H3;2*4-7H,1-3H3.

What are the key properties of 2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;tris(1-tert-butyl-2-methylbenzene);(4-tert-butyl-5-methyl-3-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene?

2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;tris(1-tert-butyl-2-methylbenzene);(4-tert-butyl-5-methyl-3-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene has a molecular weight of 1965.37 g/mol, XLogP of 37.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;tris(1-tert-butyl-2-methylbenzene);(4-tert-butyl-5-methyl-3-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 157397374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).