2-chloro-4-methyl-1-(2-methylpropyl)benzene;1,4-dichloro-2-(2-methylpropyl)benzene;2,4-dimethyl-1-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)-5-(trifluoromethyl)benzene;2-(2-methylpropyl)pyridine

C54H73Cl3F3N — CID 158452914

IUPAC2-chloro-4-methyl-1-(2-methylpropyl)benzene;1,4-dichloro-2-(2-methylpropyl)benzene;2,4-dimethyl-1-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)-5-(trifluoromethyl)benzene;2-(2-methylpropyl)pyridine
SMILESCC(C)Cc1cc(Cl)ccc1Cl.CC(C)Cc1ccccn1.Cc1cc(CC(C)C)cc(C(F)(F)F)c1.Cc1ccc(CC(C)C)c(C)c1.Cc1ccc(CC(C)C)c(Cl)c1
InChIInChI=1S/C12H15F3.C12H18.C11H15Cl.C10H12Cl2.C9H13N/c1-8(2)4-10-5-9(3)6-11(7-10)12(13,14)15;1-9(2)7-12-6-5-10(3)8-11(12)4;1-8(2)6-10-5-4-9(3)7-11(10)12;1-7(2)5-8-6-9(11)3-4-10(8)12;1-8(2)7-9-5-3-4-6-10-9/h5-8H,4H2,1-3H3;5-6,8-9H,7H2,1-4H3;4-5,7-8H,6H2,1-3H3;3-4,6-7H,5H2,1-2H3;3-6,8H,7H2,1-2H3
InChIKeyHEFHVPYIPPDVNF-UHFFFAOYSA-N
MW899.54 g/mol
LogP18.03
Rot. Bonds10

About 2-chloro-4-methyl-1-(2-methylpropyl)benzene;1,4-dichloro-2-(2-methylpropyl)benzene;2,4-dimethyl-1-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)-5-(trifluoromethyl)benzene;2-(2-methylpropyl)pyridine

2-chloro-4-methyl-1-(2-methylpropyl)benzene;1,4-dichloro-2-(2-methylpropyl)benzene;2,4-dimethyl-1-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)-5-(trifluoromethyl)benzene;2-(2-methylpropyl)pyridine (PubChem CID 158452914) has the molecular formula C54H73Cl3F3N and a molecular weight of 899.54 g/mol. Its IUPAC name is 2-chloro-4-methyl-1-(2-methylpropyl)benzene;1,4-dichloro-2-(2-methylpropyl)benzene;2,4-dimethyl-1-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)-5-(trifluoromethyl)benzene;2-(2-methylpropyl)pyridine.

Molecular Properties

Compound Name2-chloro-4-methyl-1-(2-methylpropyl)benzene;1,4-dichloro-2-(2-methylpropyl)benzene;2,4-dimethyl-1-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)-5-(trifluoromethyl)benzene;2-(2-methylpropyl)pyridine
PubChem CID158452914
Molecular FormulaC54H73Cl3F3N
Molecular Weight899.54 g/mol
Exact Mass897.48
IUPAC Name2-chloro-4-methyl-1-(2-methylpropyl)benzene;1,4-dichloro-2-(2-methylpropyl)benzene;2,4-dimethyl-1-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)-5-(trifluoromethyl)benzene;2-(2-methylpropyl)pyridine
SMILESCC(C)Cc1cc(Cl)ccc1Cl.CC(C)Cc1ccccn1.Cc1cc(CC(C)C)cc(C(F)(F)F)c1.Cc1ccc(CC(C)C)c(C)c1.Cc1ccc(CC(C)C)c(Cl)c1
InChIInChI=1S/C12H15F3.C12H18.C11H15Cl.C10H12Cl2.C9H13N/c1-8(2)4-10-5-9(3)6-11(7-10)12(13,14)15;1-9(2)7-12-6-5-10(3)8-11(12)4;1-8(2)6-10-5-4-9(3)7-11(10)12;1-7(2)5-8-6-9(11)3-4-10(8)12;1-8(2)7-9-5-3-4-6-10-9/h5-8H,4H2,1-3H3;5-6,8-9H,7H2,1-4H3;4-5,7-8H,6H2,1-3H3;3-4,6-7H,5H2,1-2H3;3-6,8H,7H2,1-2H3
InChIKeyHEFHVPYIPPDVNF-UHFFFAOYSA-N
XLogP18.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.54
LogP ≤ 518.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-chloro-4-methyl-1-(2-methylpropyl)benzene;1,4-dichloro-2-(2-methylpropyl)benzene;2,4-dimethyl-1-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)-5-(trifluoromethyl)benzene;2-(2-methylpropyl)pyridine with MolForge

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Related Compounds

6-[bis(4-chlorophenyl)methyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline
CID 118329957
2-[2-(3-Chlorophenyl)-1-phenylprop-2-enyl]pyridine
CID 12404176
2-[2-Chloro-4-(trifluoromethyl)phenyl]pyridine
CID 24863802
2-[2,6-Diphenyl-4-(trifluoromethyl)phenyl]pyridine
CID 24951142
4,4'-(4''-(tert-Butyl)-4-chloro-6'-phenyl-5'-(4-(trifluoromethyl)phenyl)-[1,1':2',1''-terphenyl]-3',4'-diyl)dipyridine
CID 86341907
2-[2,6-Dicyclohexyl-4-(trifluoromethyl)phenyl]pyridine
CID 134842932
2-[2-Chloro-6-(trifluoromethyl)phenyl]pyridine
CID 134858797
2-(4,4'-Di-tert-butyl-2'-(5-chloro-3-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908890
2-(4'-(Tert-butyl)-4-chloro-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908905
2,2'-(4,4'-Di-tert-butyl-[1,1'-biphenyl]-2,2'-diyl)bis(5-chloro-3-fluoropyridine)
CID 155908919
2-(1,3-Dichloronaphthalen-2-yl)pyridine
CID 24863807
2-[2-(2-Chlorophenyl)phenyl]pyridine
CID 53940209

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-1-(2-methylpropyl)benzene;1,4-dichloro-2-(2-methylpropyl)benzene;2,4-dimethyl-1-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)-5-(trifluoromethyl)benzene;2-(2-methylpropyl)pyridine?
The IUPAC name of 2-chloro-4-methyl-1-(2-methylpropyl)benzene;1,4-dichloro-2-(2-methylpropyl)benzene;2,4-dimethyl-1-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)-5-(trifluoromethyl)benzene;2-(2-methylpropyl)pyridine (CID 158452914) is 2-chloro-4-methyl-1-(2-methylpropyl)benzene;1,4-dichloro-2-(2-methylpropyl)benzene;2,4-dimethyl-1-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)-5-(trifluoromethyl)benzene;2-(2-methylpropyl)pyridine.
What is the SMILES notation for 2-chloro-4-methyl-1-(2-methylpropyl)benzene;1,4-dichloro-2-(2-methylpropyl)benzene;2,4-dimethyl-1-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)-5-(trifluoromethyl)benzene;2-(2-methylpropyl)pyridine?
The canonical SMILES for 2-chloro-4-methyl-1-(2-methylpropyl)benzene;1,4-dichloro-2-(2-methylpropyl)benzene;2,4-dimethyl-1-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)-5-(trifluoromethyl)benzene;2-(2-methylpropyl)pyridine is CC(C)Cc1cc(Cl)ccc1Cl.CC(C)Cc1ccccn1.Cc1cc(CC(C)C)cc(C(F)(F)F)c1.Cc1ccc(CC(C)C)c(C)c1.Cc1ccc(CC(C)C)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methyl-1-(2-methylpropyl)benzene;1,4-dichloro-2-(2-methylpropyl)benzene;2,4-dimethyl-1-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)-5-(trifluoromethyl)benzene;2-(2-methylpropyl)pyridine?
The InChIKey is HEFHVPYIPPDVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3.C12H18.C11H15Cl.C10H12Cl2.C9H13N/c1-8(2)4-10-5-9(3)6-11(7-10)12(13,14)15;1-9(2)7-12-6-5-10(3)8-11(12)4;1-8(2)6-10-5-4-9(3)7-11(10)12;1-7(2)5-8-6-9(11)3-4-10(8)12;1-8(2)7-9-5-3-4-6-10-9/h5-8H,4H2,1-3H3;5-6,8-9H,7H2,1-4H3;4-5,7-8H,6H2,1-3H3;3-4,6-7H,5H2,1-2H3;3-6,8H,7H2,1-2H3.
What are the key properties of 2-chloro-4-methyl-1-(2-methylpropyl)benzene;1,4-dichloro-2-(2-methylpropyl)benzene;2,4-dimethyl-1-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)-5-(trifluoromethyl)benzene;2-(2-methylpropyl)pyridine?
2-chloro-4-methyl-1-(2-methylpropyl)benzene;1,4-dichloro-2-(2-methylpropyl)benzene;2,4-dimethyl-1-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)-5-(trifluoromethyl)benzene;2-(2-methylpropyl)pyridine has a molecular weight of 899.54 g/mol, XLogP of 18.03, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-1-(2-methylpropyl)benzene;1,4-dichloro-2-(2-methylpropyl)benzene;2,4-dimethyl-1-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)-5-(trifluoromethyl)benzene;2-(2-methylpropyl)pyridine is sourced from PubChem (CID 158452914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).