ethane;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;toluene

C19H26F4 — CID 143604043

IUPACethane;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;toluene
SMILESCC.CC.Cc1c(F)cccc1C(F)(F)F.Cc1ccccc1
InChIInChI=1S/C8H6F4.C7H8.2C2H6/c1-5-6(8(10,11)12)3-2-4-7(5)9;1-7-5-3-2-4-6-7;2*1-2/h2-4H,1H3;2-6H,1H3;2*1-2H3
InChIKeyNRDQIOMDHMVHBQ-UHFFFAOYSA-N
MW330.41 g/mol
LogP7.20
Rot. Bonds

About ethane;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;toluene

ethane;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;toluene (PubChem CID 143604043) has the molecular formula C19H26F4 and a molecular weight of 330.41 g/mol. Its IUPAC name is ethane;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;toluene.

Molecular Properties

Compound Nameethane;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;toluene
PubChem CID143604043
Molecular FormulaC19H26F4
Molecular Weight330.41 g/mol
Exact Mass330.20
IUPAC Nameethane;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;toluene
SMILESCC.CC.Cc1c(F)cccc1C(F)(F)F.Cc1ccccc1
InChIInChI=1S/C8H6F4.C7H8.2C2H6/c1-5-6(8(10,11)12)3-2-4-7(5)9;1-7-5-3-2-4-6-7;2*1-2/h2-4H,1H3;2-6H,1H3;2*1-2H3
InChIKeyNRDQIOMDHMVHBQ-UHFFFAOYSA-N
XLogP7.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.41
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-fluoro-2-methyl-3-[2-(trifluoromethyl)phenyl]benzene
CID 134626767
1-[difluoro(iodo)methyl]-2-methyl-3-(trifluoromethyl)benzene
CID 129042574
ethane;1-fluoro-2-(trifluoromethyl)benzene;2-methylpropane
CID 142299997
1-(1,1-difluoropropyl)-3-fluoro-2-methylbenzene
CID 123800837
ethane;toluene;trifluoromethylbenzene
CID 161105309
1,3-difluoro-2-[2-(trifluoromethyl)phenyl]benzene
CID 118991852
1-fluoro-2-(trifluoromethyl)benzene;hydrochloride
CID 174766885
bromo(trifluoro)methane;toluene
CID 162166956
benzene;ethane;toluene
CID 158929596
ethane;toluene
CID 91350799
dipotassium;1-fluoro-2-(trifluoromethyl)benzene;oxygen(2-)
CID 172725076
1,3-difluoro-2-methylbenzene;ethane;1,2-xylene
CID 142353819

Frequently Asked Questions

What is the IUPAC name of ethane;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;toluene?
The IUPAC name of ethane;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;toluene (CID 143604043) is ethane;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;toluene.
What is the SMILES notation for ethane;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;toluene?
The canonical SMILES for ethane;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;toluene is CC.CC.Cc1c(F)cccc1C(F)(F)F.Cc1ccccc1.
What is the InChIKey of ethane;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;toluene?
The InChIKey is NRDQIOMDHMVHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4.C7H8.2C2H6/c1-5-6(8(10,11)12)3-2-4-7(5)9;1-7-5-3-2-4-6-7;2*1-2/h2-4H,1H3;2-6H,1H3;2*1-2H3.
What are the key properties of ethane;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;toluene?
ethane;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;toluene has a molecular weight of 330.41 g/mol, XLogP of 7.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;toluene is sourced from PubChem (CID 143604043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).