1,3-dichloro-2-methylbenzene;ethane;(3Z)-2-methylhexa-1,3,5-triene;1-methyl-3-(trifluoromethyl)benzene

C28H41Cl2F3 — CID 145397255

IUPAC1,3-dichloro-2-methylbenzene;ethane;(3Z)-2-methylhexa-1,3,5-triene;1-methyl-3-(trifluoromethyl)benzene
SMILESC=C/C=C\C(=C)C.CC.CC.CC.Cc1c(Cl)cccc1Cl.Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H7F3.C7H6Cl2.C7H10.3C2H6/c1-6-3-2-4-7(5-6)8(9,10)11;1-5-6(8)3-2-4-7(5)9;1-4-5-6-7(2)3;3*1-2/h2-5H,1H3;2-4H,1H3;4-6H,1-2H2,3H3;3*1-2H3/b;;6-5-;;;
InChIKeyOPUAIZXOQMNUHC-QENIEVOHSA-N
MW505.54 g/mol
LogP11.70
Rot. Bonds2

About 1,3-dichloro-2-methylbenzene;ethane;(3Z)-2-methylhexa-1,3,5-triene;1-methyl-3-(trifluoromethyl)benzene

1,3-dichloro-2-methylbenzene;ethane;(3Z)-2-methylhexa-1,3,5-triene;1-methyl-3-(trifluoromethyl)benzene (PubChem CID 145397255) has the molecular formula C28H41Cl2F3 and a molecular weight of 505.54 g/mol. Its IUPAC name is 1,3-dichloro-2-methylbenzene;ethane;(3Z)-2-methylhexa-1,3,5-triene;1-methyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-dichloro-2-methylbenzene;ethane;(3Z)-2-methylhexa-1,3,5-triene;1-methyl-3-(trifluoromethyl)benzene
PubChem CID145397255
Molecular FormulaC28H41Cl2F3
Molecular Weight505.54 g/mol
Exact Mass504.25
IUPAC Name1,3-dichloro-2-methylbenzene;ethane;(3Z)-2-methylhexa-1,3,5-triene;1-methyl-3-(trifluoromethyl)benzene
SMILESC=C/C=C\C(=C)C.CC.CC.CC.Cc1c(Cl)cccc1Cl.Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H7F3.C7H6Cl2.C7H10.3C2H6/c1-6-3-2-4-7(5-6)8(9,10)11;1-5-6(8)3-2-4-7(5)9;1-4-5-6-7(2)3;3*1-2/h2-5H,1H3;2-4H,1H3;4-6H,1-2H2,3H3;3*1-2H3/b;;6-5-;;;
InChIKeyOPUAIZXOQMNUHC-QENIEVOHSA-N
XLogP11.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-methylbenzene;ethane;(3Z)-2-methylhexa-1,3,5-triene;1-methyl-3-(trifluoromethyl)benzene?
The IUPAC name of 1,3-dichloro-2-methylbenzene;ethane;(3Z)-2-methylhexa-1,3,5-triene;1-methyl-3-(trifluoromethyl)benzene (CID 145397255) is 1,3-dichloro-2-methylbenzene;ethane;(3Z)-2-methylhexa-1,3,5-triene;1-methyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-dichloro-2-methylbenzene;ethane;(3Z)-2-methylhexa-1,3,5-triene;1-methyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-dichloro-2-methylbenzene;ethane;(3Z)-2-methylhexa-1,3,5-triene;1-methyl-3-(trifluoromethyl)benzene is C=C/C=C\C(=C)C.CC.CC.CC.Cc1c(Cl)cccc1Cl.Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1,3-dichloro-2-methylbenzene;ethane;(3Z)-2-methylhexa-1,3,5-triene;1-methyl-3-(trifluoromethyl)benzene?
The InChIKey is OPUAIZXOQMNUHC-QENIEVOHSA-N. The full InChI is InChI=1S/C8H7F3.C7H6Cl2.C7H10.3C2H6/c1-6-3-2-4-7(5-6)8(9,10)11;1-5-6(8)3-2-4-7(5)9;1-4-5-6-7(2)3;3*1-2/h2-5H,1H3;2-4H,1H3;4-6H,1-2H2,3H3;3*1-2H3/b;;6-5-;;;.
What are the key properties of 1,3-dichloro-2-methylbenzene;ethane;(3Z)-2-methylhexa-1,3,5-triene;1-methyl-3-(trifluoromethyl)benzene?
1,3-dichloro-2-methylbenzene;ethane;(3Z)-2-methylhexa-1,3,5-triene;1-methyl-3-(trifluoromethyl)benzene has a molecular weight of 505.54 g/mol, XLogP of 11.70, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-methylbenzene;ethane;(3Z)-2-methylhexa-1,3,5-triene;1-methyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 145397255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).