1-tert-butyl-4-methylbenzene;1-chloro-2-methyl-4-(trifluoromethyl)benzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;1-hexoxy-4-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;1,3,5-trichloro-2-methylbenzene

C84H119Cl4F3O — CID 161155054

IUPAC1-tert-butyl-4-methylbenzene;1-chloro-2-methyl-4-(trifluoromethyl)benzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;1-hexoxy-4-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;1,3,5-trichloro-2-methylbenzene
SMILESCCCCCCOc1ccc(C)cc1.Cc1c(Cl)cc(Cl)cc1Cl.Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cc1cc(C(F)(F)F)ccc1Cl.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1C(C)(C)C.Cc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/3C15H24.C13H20O.C11H16.C8H6ClF3.C7H5Cl3/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7;1-11-8-9-12(14(2,3)4)10-13(11)15(5,6)7;1-12-7-9-13(10-8-12)15(5,6)11-14(2,3)4;1-3-4-5-6-11-14-13-9-7-12(2)8-10-13;1-9-5-7-10(8-6-9)11(2,3)4;1-5-4-6(8(10,11)12)2-3-7(5)9;1-4-6(9)2-5(8)3-7(4)10/h2*8-10H,1-7H3;7-10H,11H2,1-6H3;7-10H,3-6,11H2,1-2H3;5-8H,1-4H3;2-4H,1H3;2-3H,1H3
InChIKeyUPEMZARBGJYLLO-UHFFFAOYSA-N
MW1343.68 g/mol
LogP28.76
Rot. Bonds8

About 1-tert-butyl-4-methylbenzene;1-chloro-2-methyl-4-(trifluoromethyl)benzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;1-hexoxy-4-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;1,3,5-trichloro-2-methylbenzene

1-tert-butyl-4-methylbenzene;1-chloro-2-methyl-4-(trifluoromethyl)benzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;1-hexoxy-4-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;1,3,5-trichloro-2-methylbenzene (PubChem CID 161155054) has the molecular formula C84H119Cl4F3O and a molecular weight of 1343.68 g/mol. Its IUPAC name is 1-tert-butyl-4-methylbenzene;1-chloro-2-methyl-4-(trifluoromethyl)benzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;1-hexoxy-4-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;1,3,5-trichloro-2-methylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-methylbenzene;1-chloro-2-methyl-4-(trifluoromethyl)benzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;1-hexoxy-4-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;1,3,5-trichloro-2-methylbenzene
PubChem CID161155054
Molecular FormulaC84H119Cl4F3O
Molecular Weight1343.68 g/mol
Exact Mass1340.80
IUPAC Name1-tert-butyl-4-methylbenzene;1-chloro-2-methyl-4-(trifluoromethyl)benzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;1-hexoxy-4-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;1,3,5-trichloro-2-methylbenzene
SMILESCCCCCCOc1ccc(C)cc1.Cc1c(Cl)cc(Cl)cc1Cl.Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cc1cc(C(F)(F)F)ccc1Cl.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1C(C)(C)C.Cc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/3C15H24.C13H20O.C11H16.C8H6ClF3.C7H5Cl3/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7;1-11-8-9-12(14(2,3)4)10-13(11)15(5,6)7;1-12-7-9-13(10-8-12)15(5,6)11-14(2,3)4;1-3-4-5-6-11-14-13-9-7-12(2)8-10-13;1-9-5-7-10(8-6-9)11(2,3)4;1-5-4-6(8(10,11)12)2-3-7(5)9;1-4-6(9)2-5(8)3-7(4)10/h2*8-10H,1-7H3;7-10H,11H2,1-6H3;7-10H,3-6,11H2,1-2H3;5-8H,1-4H3;2-4H,1H3;2-3H,1H3
InChIKeyUPEMZARBGJYLLO-UHFFFAOYSA-N
XLogP28.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001343.68
LogP ≤ 528.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-4-methylbenzene;1-chloro-2-methyl-4-(trifluoromethyl)benzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;1-hexoxy-4-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;1,3,5-trichloro-2-methylbenzene with MolForge

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Related Compounds

tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene
CID 164960189
2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 20589144
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-octoxyphenyl)anthracene-9,10-diamine
CID 59372339
1-butoxy-4-(trifluoromethyl)benzene;ethane
CID 144593328
18-tert-butyl-14,22-bis(4-hexoxyphenyl)-5-(trifluoromethyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3(8),4,6,9,11,13(23),14,16,18,20(24),21-dodecaene
CID 153341627
1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 63499116
5-tert-butyl-2-(4-tert-butylphenyl)-1,3-bis[2-(4-decoxyphenyl)ethynyl]benzene
CID 132820951
1,3-ditert-butyl-5-[2-(4-methylphenoxy)ethoxy]benzene
CID 86190346
2-hexyl-5-methyl-1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene
CID 140777730
N-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine
CID 19818977
1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene
CID 139992979

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylbenzene;1-chloro-2-methyl-4-(trifluoromethyl)benzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;1-hexoxy-4-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;1,3,5-trichloro-2-methylbenzene?
The IUPAC name of 1-tert-butyl-4-methylbenzene;1-chloro-2-methyl-4-(trifluoromethyl)benzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;1-hexoxy-4-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;1,3,5-trichloro-2-methylbenzene (CID 161155054) is 1-tert-butyl-4-methylbenzene;1-chloro-2-methyl-4-(trifluoromethyl)benzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;1-hexoxy-4-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;1,3,5-trichloro-2-methylbenzene.
What is the SMILES notation for 1-tert-butyl-4-methylbenzene;1-chloro-2-methyl-4-(trifluoromethyl)benzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;1-hexoxy-4-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;1,3,5-trichloro-2-methylbenzene?
The canonical SMILES for 1-tert-butyl-4-methylbenzene;1-chloro-2-methyl-4-(trifluoromethyl)benzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;1-hexoxy-4-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;1,3,5-trichloro-2-methylbenzene is CCCCCCOc1ccc(C)cc1.Cc1c(Cl)cc(Cl)cc1Cl.Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cc1cc(C(F)(F)F)ccc1Cl.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1C(C)(C)C.Cc1ccc(C(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-methylbenzene;1-chloro-2-methyl-4-(trifluoromethyl)benzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;1-hexoxy-4-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;1,3,5-trichloro-2-methylbenzene?
The InChIKey is UPEMZARBGJYLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H24.C13H20O.C11H16.C8H6ClF3.C7H5Cl3/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7;1-11-8-9-12(14(2,3)4)10-13(11)15(5,6)7;1-12-7-9-13(10-8-12)15(5,6)11-14(2,3)4;1-3-4-5-6-11-14-13-9-7-12(2)8-10-13;1-9-5-7-10(8-6-9)11(2,3)4;1-5-4-6(8(10,11)12)2-3-7(5)9;1-4-6(9)2-5(8)3-7(4)10/h2*8-10H,1-7H3;7-10H,11H2,1-6H3;7-10H,3-6,11H2,1-2H3;5-8H,1-4H3;2-4H,1H3;2-3H,1H3.
What are the key properties of 1-tert-butyl-4-methylbenzene;1-chloro-2-methyl-4-(trifluoromethyl)benzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;1-hexoxy-4-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;1,3,5-trichloro-2-methylbenzene?
1-tert-butyl-4-methylbenzene;1-chloro-2-methyl-4-(trifluoromethyl)benzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;1-hexoxy-4-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;1,3,5-trichloro-2-methylbenzene has a molecular weight of 1343.68 g/mol, XLogP of 28.76, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylbenzene;1-chloro-2-methyl-4-(trifluoromethyl)benzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;1-hexoxy-4-methylbenzene;1-methyl-4-(2,4,4-trimethylpentan-2-yl)benzene;1,3,5-trichloro-2-methylbenzene is sourced from PubChem (CID 161155054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).