1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1,2,3-trimethylbenzene;2,4,6-trimethylpyrimidine

C46H49Cl3F6N2 — CID 158455052

IUPAC1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1,2,3-trimethylbenzene;2,4,6-trimethylpyrimidine
SMILESCc1c(Cl)cccc1Cl.Cc1cc(C)nc(C)n1.Cc1cccc(C(F)(F)F)c1.Cc1cccc(C)c1C.Cc1ccccc1C(F)(F)F.Cc1ccccc1Cl
InChIInChI=1S/C9H12.2C8H7F3.C7H6Cl2.C7H7Cl.C7H10N2/c1-7-5-4-6-8(2)9(7)3;1-6-3-2-4-7(5-6)8(9,10)11;1-6-4-2-3-5-7(6)8(9,10)11;1-5-6(8)3-2-4-7(5)9;1-6-4-2-3-5-7(6)8;1-5-4-6(2)9-7(3)8-5/h4-6H,1-3H3;2*2-5H,1H3;2-4H,1H3;2-5H,1H3;4H,1-3H3
InChIKeyHELVRQDSFXUAQF-UHFFFAOYSA-N
MW850.26 g/mol
LogP15.99
Rot. Bonds

About 1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1,2,3-trimethylbenzene;2,4,6-trimethylpyrimidine

1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1,2,3-trimethylbenzene;2,4,6-trimethylpyrimidine (PubChem CID 158455052) has the molecular formula C46H49Cl3F6N2 and a molecular weight of 850.26 g/mol. Its IUPAC name is 1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1,2,3-trimethylbenzene;2,4,6-trimethylpyrimidine.

Molecular Properties

Compound Name1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1,2,3-trimethylbenzene;2,4,6-trimethylpyrimidine
PubChem CID158455052
Molecular FormulaC46H49Cl3F6N2
Molecular Weight850.26 g/mol
Exact Mass848.29
IUPAC Name1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1,2,3-trimethylbenzene;2,4,6-trimethylpyrimidine
SMILESCc1c(Cl)cccc1Cl.Cc1cc(C)nc(C)n1.Cc1cccc(C(F)(F)F)c1.Cc1cccc(C)c1C.Cc1ccccc1C(F)(F)F.Cc1ccccc1Cl
InChIInChI=1S/C9H12.2C8H7F3.C7H6Cl2.C7H7Cl.C7H10N2/c1-7-5-4-6-8(2)9(7)3;1-6-3-2-4-7(5-6)8(9,10)11;1-6-4-2-3-5-7(6)8(9,10)11;1-5-6(8)3-2-4-7(5)9;1-6-4-2-3-5-7(6)8;1-5-4-6(2)9-7(3)8-5/h4-6H,1-3H3;2*2-5H,1H3;2-4H,1H3;2-5H,1H3;4H,1-3H3
InChIKeyHELVRQDSFXUAQF-UHFFFAOYSA-N
XLogP15.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.26
LogP ≤ 515.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1,2,3-trimethylbenzene;2,4,6-trimethylpyrimidine with MolForge

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Related Compounds

4-Chloro-6-(2-chlorophenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine
CID 21939145
4-Chloro-6-(2-fluorophenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine
CID 21939172
4-Chloro-6-cyclohexyl-2-[2-(trifluoromethyl)phenyl]pyrimidine
CID 21939269
4-Chloro-6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidine
CID 21939273
4-Chloro-2-[2-(fluoromethyl)phenyl]-6-phenylpyrimidine
CID 88943267
4-Chloro-6-(2-chlorophenyl)-2-[2-(fluoromethyl)phenyl]pyrimidine
CID 88943268
4-Chloro-2-[2-(fluoromethyl)phenyl]-6-(2-fluorophenyl)pyrimidine
CID 88943269
4-Chloro-5-(3-ethylphenyl)-6-(4-fluorophenyl)-2-(trifluoromethyl)pyrimidine
CID 89159949
4-chloro-6-[(2Z,4Z)-3-fluorohepta-2,4,6-trien-2-yl]-2-[2-(trifluoromethyl)phenyl]pyrimidine
CID 89358003
4-[2,6-Bis(trifluoromethyl)phenyl]-6-chloro-2-methyl-5-prop-2-enylpyrimidine
CID 91373187
4,6-bis[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-[2,4,6-tris(trifluoromethyl)phenyl]pyrimidine
CID 121291894
4-(7-Chloro-9,9-difluorofluoren-2-yl)-2,6-diphenylpyrimidine
CID 134271936

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1,2,3-trimethylbenzene;2,4,6-trimethylpyrimidine?
The IUPAC name of 1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1,2,3-trimethylbenzene;2,4,6-trimethylpyrimidine (CID 158455052) is 1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1,2,3-trimethylbenzene;2,4,6-trimethylpyrimidine.
What is the SMILES notation for 1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1,2,3-trimethylbenzene;2,4,6-trimethylpyrimidine?
The canonical SMILES for 1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1,2,3-trimethylbenzene;2,4,6-trimethylpyrimidine is Cc1c(Cl)cccc1Cl.Cc1cc(C)nc(C)n1.Cc1cccc(C(F)(F)F)c1.Cc1cccc(C)c1C.Cc1ccccc1C(F)(F)F.Cc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1,2,3-trimethylbenzene;2,4,6-trimethylpyrimidine?
The InChIKey is HELVRQDSFXUAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.2C8H7F3.C7H6Cl2.C7H7Cl.C7H10N2/c1-7-5-4-6-8(2)9(7)3;1-6-3-2-4-7(5-6)8(9,10)11;1-6-4-2-3-5-7(6)8(9,10)11;1-5-6(8)3-2-4-7(5)9;1-6-4-2-3-5-7(6)8;1-5-4-6(2)9-7(3)8-5/h4-6H,1-3H3;2*2-5H,1H3;2-4H,1H3;2-5H,1H3;4H,1-3H3.
What are the key properties of 1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1,2,3-trimethylbenzene;2,4,6-trimethylpyrimidine?
1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1,2,3-trimethylbenzene;2,4,6-trimethylpyrimidine has a molecular weight of 850.26 g/mol, XLogP of 15.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1,2,3-trimethylbenzene;2,4,6-trimethylpyrimidine is sourced from PubChem (CID 158455052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).