2,5-dimethylcyclohepta-1,3,5-triene;propane;1,1,1-trifluoroethane;1,4-xylene

C22H33F3 — CID 143365168

IUPAC2,5-dimethylcyclohepta-1,3,5-triene;propane;1,1,1-trifluoroethane;1,4-xylene
SMILESCC(F)(F)F.CC1=CCC=C(C)C=C1.CCC.Cc1ccc(C)cc1
InChIInChI=1S/C9H12.C8H10.C3H8.C2H3F3/c1-8-4-3-5-9(2)7-6-8;1-7-3-5-8(2)6-4-7;1-3-2;1-2(3,4)5/h4-7H,3H2,1-2H3;3-6H,1-2H3;3H2,1-2H3;1H3
InChIKeyXTBUNTFLKBEERL-UHFFFAOYSA-N
MW354.50 g/mol
LogP8.13
Rot. Bonds

About 2,5-dimethylcyclohepta-1,3,5-triene;propane;1,1,1-trifluoroethane;1,4-xylene

2,5-dimethylcyclohepta-1,3,5-triene;propane;1,1,1-trifluoroethane;1,4-xylene (PubChem CID 143365168) has the molecular formula C22H33F3 and a molecular weight of 354.50 g/mol. Its IUPAC name is 2,5-dimethylcyclohepta-1,3,5-triene;propane;1,1,1-trifluoroethane;1,4-xylene.

Molecular Properties

Compound Name2,5-dimethylcyclohepta-1,3,5-triene;propane;1,1,1-trifluoroethane;1,4-xylene
PubChem CID143365168
Molecular FormulaC22H33F3
Molecular Weight354.50 g/mol
Exact Mass354.25
IUPAC Name2,5-dimethylcyclohepta-1,3,5-triene;propane;1,1,1-trifluoroethane;1,4-xylene
SMILESCC(F)(F)F.CC1=CCC=C(C)C=C1.CCC.Cc1ccc(C)cc1
InChIInChI=1S/C9H12.C8H10.C3H8.C2H3F3/c1-8-4-3-5-9(2)7-6-8;1-7-3-5-8(2)6-4-7;1-3-2;1-2(3,4)5/h4-7H,3H2,1-2H3;3-6H,1-2H3;3H2,1-2H3;1H3
InChIKeyXTBUNTFLKBEERL-UHFFFAOYSA-N
XLogP8.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.50
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-methyl-5-[[4-(4-methylphenyl)phenyl]methoxy]cyclohepta-1,3,5-triene
CID 143376296
methane;propane;1,4-xylene
CID 143560264
methane;propane;1,4-xylene
CID 160778309
2-methylcyclohexa-1,3-diene;1,1,1-trifluoroethane
CID 144521653
molecular hydrogen;propane;1,4-xylene
CID 170763925
2-methyl-4-(4-methylphenyl)cyclohepta-1,3,5-triene
CID 142804682
2-chloro-1,4-dimethylbenzene;propane;1,1,1-trifluoroethane
CID 142937628
dichloro(difluoro)methane;1,4-xylene
CID 161479390
3,3-dimethylpentane;ethane;1,4-xylene
CID 142196202
1-methyl-4-(1,1,1-trifluoro-2-methylpentan-2-yl)benzene
CID 123349575
methane;propane;toluene;1,1,1-trifluoropropane
CID 157453698
butane;methane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane
CID 159232750

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylcyclohepta-1,3,5-triene;propane;1,1,1-trifluoroethane;1,4-xylene?
The IUPAC name of 2,5-dimethylcyclohepta-1,3,5-triene;propane;1,1,1-trifluoroethane;1,4-xylene (CID 143365168) is 2,5-dimethylcyclohepta-1,3,5-triene;propane;1,1,1-trifluoroethane;1,4-xylene.
What is the SMILES notation for 2,5-dimethylcyclohepta-1,3,5-triene;propane;1,1,1-trifluoroethane;1,4-xylene?
The canonical SMILES for 2,5-dimethylcyclohepta-1,3,5-triene;propane;1,1,1-trifluoroethane;1,4-xylene is CC(F)(F)F.CC1=CCC=C(C)C=C1.CCC.Cc1ccc(C)cc1.
What is the InChIKey of 2,5-dimethylcyclohepta-1,3,5-triene;propane;1,1,1-trifluoroethane;1,4-xylene?
The InChIKey is XTBUNTFLKBEERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C8H10.C3H8.C2H3F3/c1-8-4-3-5-9(2)7-6-8;1-7-3-5-8(2)6-4-7;1-3-2;1-2(3,4)5/h4-7H,3H2,1-2H3;3-6H,1-2H3;3H2,1-2H3;1H3.
What are the key properties of 2,5-dimethylcyclohepta-1,3,5-triene;propane;1,1,1-trifluoroethane;1,4-xylene?
2,5-dimethylcyclohepta-1,3,5-triene;propane;1,1,1-trifluoroethane;1,4-xylene has a molecular weight of 354.50 g/mol, XLogP of 8.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylcyclohepta-1,3,5-triene;propane;1,1,1-trifluoroethane;1,4-xylene is sourced from PubChem (CID 143365168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).