1-tert-butyl-2-chlorobenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-3-cyclopropylbenzene;5-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;1-(3-tert-butylphenyl)ethanone

C134H187Cl3F2N2O — CID 159249118

IUPAC1-tert-butyl-2-chlorobenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-3-cyclopropylbenzene;5-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;1-(3-tert-butylphenyl)ethanone
SMILESCC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1ccc2c(c1)CCC2.CC(C)(C)c1cccc(C2CC2)c1.CC(C)(C)c1ccccc1Cl.Cc1cc(F)cc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1Cl.Cc1ccc(C(C)(C)C)cc1Cl.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(F)c(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cncc(C(C)(C)C)c1
InChIInChI=1S/2C13H18.C12H16O.2C11H15Cl.2C11H15F.2C11H16.C10H13Cl.2C10H15N/c1-13(2,3)12-6-4-5-11(9-12)10-7-8-10;1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-9(13)10-6-5-7-11(8-10)12(2,3)4;2*1-8-5-6-9(7-10(8)12)11(2,3)4;1-8-5-9(11(2,3)4)7-10(12)6-8;1-8-5-6-10(12)9(7-8)11(2,3)4;2*1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)8-6-4-5-7-9(8)11;1-8-5-9(7-11-6-8)10(2,3)4;1-8-5-6-9(7-11-8)10(2,3)4/h4-6,9-10H,7-8H2,1-3H3;7-9H,4-6H2,1-3H3;5-8H,1-4H3;4*5-7H,1-4H3;2*5-8H,1-4H3;4-7H,1-3H3;2*5-7H,1-4H3
InChIKeyKVBHRXJSSNXUFV-UHFFFAOYSA-N
MW1986.34 g/mol
LogP40.87
Rot. Bonds2

About 1-tert-butyl-2-chlorobenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-3-cyclopropylbenzene;5-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;1-(3-tert-butylphenyl)ethanone

1-tert-butyl-2-chlorobenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-3-cyclopropylbenzene;5-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;1-(3-tert-butylphenyl)ethanone (PubChem CID 159249118) has the molecular formula C134H187Cl3F2N2O and a molecular weight of 1986.34 g/mol. Its IUPAC name is 1-tert-butyl-2-chlorobenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-3-cyclopropylbenzene;5-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;1-(3-tert-butylphenyl)ethanone.

Molecular Properties

Compound Name1-tert-butyl-2-chlorobenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-3-cyclopropylbenzene;5-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;1-(3-tert-butylphenyl)ethanone
PubChem CID159249118
Molecular FormulaC134H187Cl3F2N2O
Molecular Weight1986.34 g/mol
Exact Mass1983.37
IUPAC Name1-tert-butyl-2-chlorobenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-3-cyclopropylbenzene;5-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;1-(3-tert-butylphenyl)ethanone
SMILESCC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1ccc2c(c1)CCC2.CC(C)(C)c1cccc(C2CC2)c1.CC(C)(C)c1ccccc1Cl.Cc1cc(F)cc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1Cl.Cc1ccc(C(C)(C)C)cc1Cl.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(F)c(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cncc(C(C)(C)C)c1
InChIInChI=1S/2C13H18.C12H16O.2C11H15Cl.2C11H15F.2C11H16.C10H13Cl.2C10H15N/c1-13(2,3)12-6-4-5-11(9-12)10-7-8-10;1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-9(13)10-6-5-7-11(8-10)12(2,3)4;2*1-8-5-6-9(7-10(8)12)11(2,3)4;1-8-5-9(11(2,3)4)7-10(12)6-8;1-8-5-6-10(12)9(7-8)11(2,3)4;2*1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)8-6-4-5-7-9(8)11;1-8-5-9(7-11-6-8)10(2,3)4;1-8-5-6-9(7-11-8)10(2,3)4/h4-6,9-10H,7-8H2,1-3H3;7-9H,4-6H2,1-3H3;5-8H,1-4H3;4*5-7H,1-4H3;2*5-8H,1-4H3;4-7H,1-3H3;2*5-7H,1-4H3
InChIKeyKVBHRXJSSNXUFV-UHFFFAOYSA-N
XLogP40.87
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms142
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001986.34
LogP ≤ 540.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-tert-butyl-2-chlorobenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-3-cyclopropylbenzene;5-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;1-(3-tert-butylphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-chlorobenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-3-cyclopropylbenzene;5-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;1-(3-tert-butylphenyl)ethanone?
The IUPAC name of 1-tert-butyl-2-chlorobenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-3-cyclopropylbenzene;5-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;1-(3-tert-butylphenyl)ethanone (CID 159249118) is 1-tert-butyl-2-chlorobenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-3-cyclopropylbenzene;5-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;1-(3-tert-butylphenyl)ethanone.
What is the SMILES notation for 1-tert-butyl-2-chlorobenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-3-cyclopropylbenzene;5-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;1-(3-tert-butylphenyl)ethanone?
The canonical SMILES for 1-tert-butyl-2-chlorobenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-3-cyclopropylbenzene;5-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;1-(3-tert-butylphenyl)ethanone is CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1ccc2c(c1)CCC2.CC(C)(C)c1cccc(C2CC2)c1.CC(C)(C)c1ccccc1Cl.Cc1cc(F)cc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1Cl.Cc1ccc(C(C)(C)C)cc1Cl.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(F)c(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cncc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-2-chlorobenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-3-cyclopropylbenzene;5-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;1-(3-tert-butylphenyl)ethanone?
The InChIKey is KVBHRXJSSNXUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H18.C12H16O.2C11H15Cl.2C11H15F.2C11H16.C10H13Cl.2C10H15N/c1-13(2,3)12-6-4-5-11(9-12)10-7-8-10;1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-9(13)10-6-5-7-11(8-10)12(2,3)4;2*1-8-5-6-9(7-10(8)12)11(2,3)4;1-8-5-9(11(2,3)4)7-10(12)6-8;1-8-5-6-10(12)9(7-8)11(2,3)4;2*1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)8-6-4-5-7-9(8)11;1-8-5-9(7-11-6-8)10(2,3)4;1-8-5-6-9(7-11-8)10(2,3)4/h4-6,9-10H,7-8H2,1-3H3;7-9H,4-6H2,1-3H3;5-8H,1-4H3;4*5-7H,1-4H3;2*5-8H,1-4H3;4-7H,1-3H3;2*5-7H,1-4H3.
What are the key properties of 1-tert-butyl-2-chlorobenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-3-cyclopropylbenzene;5-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;1-(3-tert-butylphenyl)ethanone?
1-tert-butyl-2-chlorobenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-3-cyclopropylbenzene;5-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;1-(3-tert-butylphenyl)ethanone has a molecular weight of 1986.34 g/mol, XLogP of 40.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-chlorobenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-3-cyclopropylbenzene;5-tert-butyl-2,3-dihydro-1H-indene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;1-(3-tert-butylphenyl)ethanone is sourced from PubChem (CID 159249118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).