1-(difluoromethyl)-4-methylbenzene;4-methylbenzonitrile;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;2-methyl-5-(trifluoromethyl)phenol;2-methyl-5-(trifluoromethyl)pyrazine;3-methyl-6-(trifluoromethyl)pyridazine;2-methyl-5-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)pyrimidine;5-methyl-2-(trifluoromethyl)pyrimidine

C78H68F29N11O2 — CID 158501846

IUPAC1-(difluoromethyl)-4-methylbenzene;4-methylbenzonitrile;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;2-methyl-5-(trifluoromethyl)phenol;2-methyl-5-(trifluoromethyl)pyrazine;3-methyl-6-(trifluoromethyl)pyridazine;2-methyl-5-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)pyrimidine;5-methyl-2-(trifluoromethyl)pyrimidine
SMILESCc1ccc(C#N)cc1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C(F)(F)F)cc1O.Cc1ccc(C(F)(F)F)cn1.Cc1ccc(C(F)(F)F)nc1.Cc1ccc(C(F)(F)F)nn1.Cc1ccc(C(F)F)cc1.Cc1ccc(OC(F)(F)F)cc1.Cc1cnc(C(F)(F)F)cn1.Cc1cnc(C(F)(F)F)nc1.Cc1ncc(C(F)(F)F)cn1
InChIInChI=1S/2C8H7F3O.C8H7F3.C8H8F2.C8H7N.2C7H6F3N.4C6H5F3N2/c1-6-2-4-7(5-3-6)12-8(9,10)11;1-5-2-3-6(4-7(5)12)8(9,10)11;1-6-2-4-7(5-3-6)8(9,10)11;1-6-2-4-7(5-3-6)8(9)10;1-7-2-4-8(6-9)5-3-7;1-5-2-3-6(4-11-5)7(8,9)10;1-5-2-3-6(11-4-5)7(8,9)10;1-4-10-2-5(3-11-4)6(7,8)9;1-4-2-11-5(3-10-4)6(7,8)9;1-4-2-10-5(11-3-4)6(7,8)9;1-4-2-3-5(11-10-4)6(7,8)9/h2-5H,1H3;2-4,12H,1H3;2-5H,1H3;2-5,8H,1H3;2-5H,1H3;2*2-4H,1H3;4*2-3H,1H3
InChIKeyHJZILEUMTNHZNR-UHFFFAOYSA-N
MW1742.42 g/mol
LogP25.46
Rot. Bonds2

About 1-(difluoromethyl)-4-methylbenzene;4-methylbenzonitrile;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;2-methyl-5-(trifluoromethyl)phenol;2-methyl-5-(trifluoromethyl)pyrazine;3-methyl-6-(trifluoromethyl)pyridazine;2-methyl-5-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)pyrimidine;5-methyl-2-(trifluoromethyl)pyrimidine

1-(difluoromethyl)-4-methylbenzene;4-methylbenzonitrile;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;2-methyl-5-(trifluoromethyl)phenol;2-methyl-5-(trifluoromethyl)pyrazine;3-methyl-6-(trifluoromethyl)pyridazine;2-methyl-5-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)pyrimidine;5-methyl-2-(trifluoromethyl)pyrimidine (PubChem CID 158501846) has the molecular formula C78H68F29N11O2 and a molecular weight of 1742.42 g/mol. Its IUPAC name is 1-(difluoromethyl)-4-methylbenzene;4-methylbenzonitrile;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;2-methyl-5-(trifluoromethyl)phenol;2-methyl-5-(trifluoromethyl)pyrazine;3-methyl-6-(trifluoromethyl)pyridazine;2-methyl-5-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)pyrimidine;5-methyl-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name1-(difluoromethyl)-4-methylbenzene;4-methylbenzonitrile;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;2-methyl-5-(trifluoromethyl)phenol;2-methyl-5-(trifluoromethyl)pyrazine;3-methyl-6-(trifluoromethyl)pyridazine;2-methyl-5-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)pyrimidine;5-methyl-2-(trifluoromethyl)pyrimidine
PubChem CID158501846
Molecular FormulaC78H68F29N11O2
Molecular Weight1742.42 g/mol
Exact Mass1741.51
IUPAC Name1-(difluoromethyl)-4-methylbenzene;4-methylbenzonitrile;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;2-methyl-5-(trifluoromethyl)phenol;2-methyl-5-(trifluoromethyl)pyrazine;3-methyl-6-(trifluoromethyl)pyridazine;2-methyl-5-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)pyrimidine;5-methyl-2-(trifluoromethyl)pyrimidine
SMILESCc1ccc(C#N)cc1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C(F)(F)F)cc1O.Cc1ccc(C(F)(F)F)cn1.Cc1ccc(C(F)(F)F)nc1.Cc1ccc(C(F)(F)F)nn1.Cc1ccc(C(F)F)cc1.Cc1ccc(OC(F)(F)F)cc1.Cc1cnc(C(F)(F)F)cn1.Cc1cnc(C(F)(F)F)nc1.Cc1ncc(C(F)(F)F)cn1
InChIInChI=1S/2C8H7F3O.C8H7F3.C8H8F2.C8H7N.2C7H6F3N.4C6H5F3N2/c1-6-2-4-7(5-3-6)12-8(9,10)11;1-5-2-3-6(4-7(5)12)8(9,10)11;1-6-2-4-7(5-3-6)8(9,10)11;1-6-2-4-7(5-3-6)8(9)10;1-7-2-4-8(6-9)5-3-7;1-5-2-3-6(4-11-5)7(8,9)10;1-5-2-3-6(11-4-5)7(8,9)10;1-4-10-2-5(3-11-4)6(7,8)9;1-4-2-11-5(3-10-4)6(7,8)9;1-4-2-10-5(11-3-4)6(7,8)9;1-4-2-3-5(11-10-4)6(7,8)9/h2-5H,1H3;2-4,12H,1H3;2-5H,1H3;2-5,8H,1H3;2-5H,1H3;2*2-4H,1H3;4*2-3H,1H3
InChIKeyHJZILEUMTNHZNR-UHFFFAOYSA-N
XLogP25.46
TPSA182.15 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms120
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001742.42
LogP ≤ 525.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 1-(difluoromethyl)-4-methylbenzene;4-methylbenzonitrile;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;2-methyl-5-(trifluoromethyl)phenol;2-methyl-5-(trifluoromethyl)pyrazine;3-methyl-6-(trifluoromethyl)pyridazine;2-methyl-5-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)pyrimidine;5-methyl-2-(trifluoromethyl)pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-4-methylbenzene;4-methylbenzonitrile;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;2-methyl-5-(trifluoromethyl)phenol;2-methyl-5-(trifluoromethyl)pyrazine;3-methyl-6-(trifluoromethyl)pyridazine;2-methyl-5-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)pyrimidine;5-methyl-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 1-(difluoromethyl)-4-methylbenzene;4-methylbenzonitrile;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;2-methyl-5-(trifluoromethyl)phenol;2-methyl-5-(trifluoromethyl)pyrazine;3-methyl-6-(trifluoromethyl)pyridazine;2-methyl-5-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)pyrimidine;5-methyl-2-(trifluoromethyl)pyrimidine (CID 158501846) is 1-(difluoromethyl)-4-methylbenzene;4-methylbenzonitrile;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;2-methyl-5-(trifluoromethyl)phenol;2-methyl-5-(trifluoromethyl)pyrazine;3-methyl-6-(trifluoromethyl)pyridazine;2-methyl-5-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)pyrimidine;5-methyl-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 1-(difluoromethyl)-4-methylbenzene;4-methylbenzonitrile;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;2-methyl-5-(trifluoromethyl)phenol;2-methyl-5-(trifluoromethyl)pyrazine;3-methyl-6-(trifluoromethyl)pyridazine;2-methyl-5-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)pyrimidine;5-methyl-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 1-(difluoromethyl)-4-methylbenzene;4-methylbenzonitrile;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;2-methyl-5-(trifluoromethyl)phenol;2-methyl-5-(trifluoromethyl)pyrazine;3-methyl-6-(trifluoromethyl)pyridazine;2-methyl-5-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)pyrimidine;5-methyl-2-(trifluoromethyl)pyrimidine is Cc1ccc(C#N)cc1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C(F)(F)F)cc1O.Cc1ccc(C(F)(F)F)cn1.Cc1ccc(C(F)(F)F)nc1.Cc1ccc(C(F)(F)F)nn1.Cc1ccc(C(F)F)cc1.Cc1ccc(OC(F)(F)F)cc1.Cc1cnc(C(F)(F)F)cn1.Cc1cnc(C(F)(F)F)nc1.Cc1ncc(C(F)(F)F)cn1.
What is the InChIKey of 1-(difluoromethyl)-4-methylbenzene;4-methylbenzonitrile;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;2-methyl-5-(trifluoromethyl)phenol;2-methyl-5-(trifluoromethyl)pyrazine;3-methyl-6-(trifluoromethyl)pyridazine;2-methyl-5-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)pyrimidine;5-methyl-2-(trifluoromethyl)pyrimidine?
The InChIKey is HJZILEUMTNHZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H7F3O.C8H7F3.C8H8F2.C8H7N.2C7H6F3N.4C6H5F3N2/c1-6-2-4-7(5-3-6)12-8(9,10)11;1-5-2-3-6(4-7(5)12)8(9,10)11;1-6-2-4-7(5-3-6)8(9,10)11;1-6-2-4-7(5-3-6)8(9)10;1-7-2-4-8(6-9)5-3-7;1-5-2-3-6(4-11-5)7(8,9)10;1-5-2-3-6(11-4-5)7(8,9)10;1-4-10-2-5(3-11-4)6(7,8)9;1-4-2-11-5(3-10-4)6(7,8)9;1-4-2-10-5(11-3-4)6(7,8)9;1-4-2-3-5(11-10-4)6(7,8)9/h2-5H,1H3;2-4,12H,1H3;2-5H,1H3;2-5,8H,1H3;2-5H,1H3;2*2-4H,1H3;4*2-3H,1H3.
What are the key properties of 1-(difluoromethyl)-4-methylbenzene;4-methylbenzonitrile;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;2-methyl-5-(trifluoromethyl)phenol;2-methyl-5-(trifluoromethyl)pyrazine;3-methyl-6-(trifluoromethyl)pyridazine;2-methyl-5-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)pyrimidine;5-methyl-2-(trifluoromethyl)pyrimidine?
1-(difluoromethyl)-4-methylbenzene;4-methylbenzonitrile;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;2-methyl-5-(trifluoromethyl)phenol;2-methyl-5-(trifluoromethyl)pyrazine;3-methyl-6-(trifluoromethyl)pyridazine;2-methyl-5-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)pyrimidine;5-methyl-2-(trifluoromethyl)pyrimidine has a molecular weight of 1742.42 g/mol, XLogP of 25.46, 2 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4-methylbenzene;4-methylbenzonitrile;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;2-methyl-5-(trifluoromethyl)phenol;2-methyl-5-(trifluoromethyl)pyrazine;3-methyl-6-(trifluoromethyl)pyridazine;2-methyl-5-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;2-methyl-5-(trifluoromethyl)pyrimidine;5-methyl-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 158501846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).