1,2-dimethyl-3-(trifluoromethyl)benzene;1,4-dimethyl-2-(trifluoromethyl)benzene;ethane

C22H30F6 — CID 165397677

IUPAC1,2-dimethyl-3-(trifluoromethyl)benzene;1,4-dimethyl-2-(trifluoromethyl)benzene;ethane
SMILESCC.CC.Cc1ccc(C)c(C(F)(F)F)c1.Cc1cccc(C(F)(F)F)c1C
InChIInChI=1S/2C9H9F3.2C2H6/c1-6-3-4-7(2)8(5-6)9(10,11)12;1-6-4-3-5-8(7(6)2)9(10,11)12;2*1-2/h2*3-5H,1-2H3;2*1-2H3
InChIKeyKJMVWZARYAFKIW-UHFFFAOYSA-N
MW408.47 g/mol
LogP8.70
Rot. Bonds

About 1,2-dimethyl-3-(trifluoromethyl)benzene;1,4-dimethyl-2-(trifluoromethyl)benzene;ethane

1,2-dimethyl-3-(trifluoromethyl)benzene;1,4-dimethyl-2-(trifluoromethyl)benzene;ethane (PubChem CID 165397677) has the molecular formula C22H30F6 and a molecular weight of 408.47 g/mol. Its IUPAC name is 1,2-dimethyl-3-(trifluoromethyl)benzene;1,4-dimethyl-2-(trifluoromethyl)benzene;ethane.

Molecular Properties

Compound Name1,2-dimethyl-3-(trifluoromethyl)benzene;1,4-dimethyl-2-(trifluoromethyl)benzene;ethane
PubChem CID165397677
Molecular FormulaC22H30F6
Molecular Weight408.47 g/mol
Exact Mass408.23
IUPAC Name1,2-dimethyl-3-(trifluoromethyl)benzene;1,4-dimethyl-2-(trifluoromethyl)benzene;ethane
SMILESCC.CC.Cc1ccc(C)c(C(F)(F)F)c1.Cc1cccc(C(F)(F)F)c1C
InChIInChI=1S/2C9H9F3.2C2H6/c1-6-3-4-7(2)8(5-6)9(10,11)12;1-6-4-3-5-8(7(6)2)9(10,11)12;2*1-2/h2*3-5H,1-2H3;2*1-2H3
InChIKeyKJMVWZARYAFKIW-UHFFFAOYSA-N
XLogP8.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(trifluoromethyl)benzene;1,4-dimethyl-2-(trifluoromethyl)benzene;ethane?
The IUPAC name of 1,2-dimethyl-3-(trifluoromethyl)benzene;1,4-dimethyl-2-(trifluoromethyl)benzene;ethane (CID 165397677) is 1,2-dimethyl-3-(trifluoromethyl)benzene;1,4-dimethyl-2-(trifluoromethyl)benzene;ethane.
What is the SMILES notation for 1,2-dimethyl-3-(trifluoromethyl)benzene;1,4-dimethyl-2-(trifluoromethyl)benzene;ethane?
The canonical SMILES for 1,2-dimethyl-3-(trifluoromethyl)benzene;1,4-dimethyl-2-(trifluoromethyl)benzene;ethane is CC.CC.Cc1ccc(C)c(C(F)(F)F)c1.Cc1cccc(C(F)(F)F)c1C.
What is the InChIKey of 1,2-dimethyl-3-(trifluoromethyl)benzene;1,4-dimethyl-2-(trifluoromethyl)benzene;ethane?
The InChIKey is KJMVWZARYAFKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H9F3.2C2H6/c1-6-3-4-7(2)8(5-6)9(10,11)12;1-6-4-3-5-8(7(6)2)9(10,11)12;2*1-2/h2*3-5H,1-2H3;2*1-2H3.
What are the key properties of 1,2-dimethyl-3-(trifluoromethyl)benzene;1,4-dimethyl-2-(trifluoromethyl)benzene;ethane?
1,2-dimethyl-3-(trifluoromethyl)benzene;1,4-dimethyl-2-(trifluoromethyl)benzene;ethane has a molecular weight of 408.47 g/mol, XLogP of 8.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(trifluoromethyl)benzene;1,4-dimethyl-2-(trifluoromethyl)benzene;ethane is sourced from PubChem (CID 165397677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).