1-methyl-4-(trifluoromethyl)benzene;toluene

C15H15F3 — CID 159876070

IUPAC1-methyl-4-(trifluoromethyl)benzene;toluene
SMILESCc1ccc(C(F)(F)F)cc1.Cc1ccccc1
InChIInChI=1S/C8H7F3.C7H8/c1-6-2-4-7(5-3-6)8(9,10)11;1-7-5-3-2-4-6-7/h2-5H,1H3;2-6H,1H3
InChIKeyNSXPZOZBKHJRQG-UHFFFAOYSA-N
MW252.28 g/mol
LogP5.01
Rot. Bonds

About 1-methyl-4-(trifluoromethyl)benzene;toluene

1-methyl-4-(trifluoromethyl)benzene;toluene (PubChem CID 159876070) has the molecular formula C15H15F3 and a molecular weight of 252.28 g/mol. Its IUPAC name is 1-methyl-4-(trifluoromethyl)benzene;toluene.

Molecular Properties

Compound Name1-methyl-4-(trifluoromethyl)benzene;toluene
PubChem CID159876070
Molecular FormulaC15H15F3
Molecular Weight252.28 g/mol
Exact Mass252.11
IUPAC Name1-methyl-4-(trifluoromethyl)benzene;toluene
SMILESCc1ccc(C(F)(F)F)cc1.Cc1ccccc1
InChIInChI=1S/C8H7F3.C7H8/c1-6-2-4-7(5-3-6)8(9,10)11;1-7-5-3-2-4-6-7/h2-5H,1H3;2-6H,1H3
InChIKeyNSXPZOZBKHJRQG-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.28
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(trifluoromethyl)benzene;toluene?
The IUPAC name of 1-methyl-4-(trifluoromethyl)benzene;toluene (CID 159876070) is 1-methyl-4-(trifluoromethyl)benzene;toluene.
What is the SMILES notation for 1-methyl-4-(trifluoromethyl)benzene;toluene?
The canonical SMILES for 1-methyl-4-(trifluoromethyl)benzene;toluene is Cc1ccc(C(F)(F)F)cc1.Cc1ccccc1.
What is the InChIKey of 1-methyl-4-(trifluoromethyl)benzene;toluene?
The InChIKey is NSXPZOZBKHJRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3.C7H8/c1-6-2-4-7(5-3-6)8(9,10)11;1-7-5-3-2-4-6-7/h2-5H,1H3;2-6H,1H3.
What are the key properties of 1-methyl-4-(trifluoromethyl)benzene;toluene?
1-methyl-4-(trifluoromethyl)benzene;toluene has a molecular weight of 252.28 g/mol, XLogP of 5.01, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(trifluoromethyl)benzene;toluene is sourced from PubChem (CID 159876070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).