2-chloro-1,4-dimethylbenzene;propane;1,1,1-trifluoroethane

C13H20ClF3 — CID 142937628

IUPAC2-chloro-1,4-dimethylbenzene;propane;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CCC.Cc1ccc(C)c(Cl)c1
InChIInChI=1S/C8H9Cl.C3H8.C2H3F3/c1-6-3-4-7(2)8(9)5-6;1-3-2;1-2(3,4)5/h3-5H,1-2H3;3H2,1-2H3;1H3
InChIKeyCYRYCHFXWSUKBL-UHFFFAOYSA-N
MW268.75 g/mol
LogP5.94
Rot. Bonds

About 2-chloro-1,4-dimethylbenzene;propane;1,1,1-trifluoroethane

2-chloro-1,4-dimethylbenzene;propane;1,1,1-trifluoroethane (PubChem CID 142937628) has the molecular formula C13H20ClF3 and a molecular weight of 268.75 g/mol. Its IUPAC name is 2-chloro-1,4-dimethylbenzene;propane;1,1,1-trifluoroethane.

Molecular Properties

Compound Name2-chloro-1,4-dimethylbenzene;propane;1,1,1-trifluoroethane
PubChem CID142937628
Molecular FormulaC13H20ClF3
Molecular Weight268.75 g/mol
Exact Mass268.12
IUPAC Name2-chloro-1,4-dimethylbenzene;propane;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CCC.Cc1ccc(C)c(Cl)c1
InChIInChI=1S/C8H9Cl.C3H8.C2H3F3/c1-6-3-4-7(2)8(9)5-6;1-3-2;1-2(3,4)5/h3-5H,1-2H3;3H2,1-2H3;1H3
InChIKeyCYRYCHFXWSUKBL-UHFFFAOYSA-N
XLogP5.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.75
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-chloro-2-fluoro-4-methylbenzene;propane
CID 154658085
3-chloro-4-methyl-N-(3,3,3-trifluoropropyl)aniline
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2-chloro-4-(1-fluoro-1-isocyanatoethyl)-1-methylbenzene
CID 105467203
ethane;2-fluoro-1,4-dimethylbenzene;propane
CID 144971037
2-chloro-4-(2,2-dimethylbutyl)-1-methylbenzene
CID 70843231
ethane;propane;bis(1,2,4-trimethylbenzene);1,4-xylene
CID 144816879
3-chloro-2,6-dimethylnaphthalene
CID 138458310
2-chloro-1-ethyl-4-methylbenzene;ethane
CID 143541856
1-(2-chloro-4-methylphenyl)-3,3-dimethylpentan-2-amine
CID 106866597
3-chloro-N-dodecyl-4-methylaniline
CID 63487569
N-[(3-chloro-4-methylphenyl)methyl]-4-methylaniline
CID 106816096
1,2-dichloro-4-methylbenzene;zinc
CID 174694337

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,4-dimethylbenzene;propane;1,1,1-trifluoroethane?
The IUPAC name of 2-chloro-1,4-dimethylbenzene;propane;1,1,1-trifluoroethane (CID 142937628) is 2-chloro-1,4-dimethylbenzene;propane;1,1,1-trifluoroethane.
What is the SMILES notation for 2-chloro-1,4-dimethylbenzene;propane;1,1,1-trifluoroethane?
The canonical SMILES for 2-chloro-1,4-dimethylbenzene;propane;1,1,1-trifluoroethane is CC(F)(F)F.CCC.Cc1ccc(C)c(Cl)c1.
What is the InChIKey of 2-chloro-1,4-dimethylbenzene;propane;1,1,1-trifluoroethane?
The InChIKey is CYRYCHFXWSUKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl.C3H8.C2H3F3/c1-6-3-4-7(2)8(9)5-6;1-3-2;1-2(3,4)5/h3-5H,1-2H3;3H2,1-2H3;1H3.
What are the key properties of 2-chloro-1,4-dimethylbenzene;propane;1,1,1-trifluoroethane?
2-chloro-1,4-dimethylbenzene;propane;1,1,1-trifluoroethane has a molecular weight of 268.75 g/mol, XLogP of 5.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,4-dimethylbenzene;propane;1,1,1-trifluoroethane is sourced from PubChem (CID 142937628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).