1-ethyl-5-methyl-4-(3,3,3-trifluoropropoxy)cyclohexa-1,3-diene

C12H17F3O — CID 129166796

IUPAC1-ethyl-5-methyl-4-(3,3,3-trifluoropropoxy)cyclohexa-1,3-diene
SMILESCCC1=CC=C(OCCC(F)(F)F)C(C)C1
InChIInChI=1S/C12H17F3O/c1-3-10-4-5-11(9(2)8-10)16-7-6-12(13,14)15/h4-5,9H,3,6-8H2,1-2H3
InChIKeyKNHXSNWNEKWUNM-UHFFFAOYSA-N
MW234.26 g/mol
LogP4.22
Rot. Bonds4

About 1-ethyl-5-methyl-4-(3,3,3-trifluoropropoxy)cyclohexa-1,3-diene

1-ethyl-5-methyl-4-(3,3,3-trifluoropropoxy)cyclohexa-1,3-diene (PubChem CID 129166796) has the molecular formula C12H17F3O and a molecular weight of 234.26 g/mol. Its IUPAC name is 1-ethyl-5-methyl-4-(3,3,3-trifluoropropoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-ethyl-5-methyl-4-(3,3,3-trifluoropropoxy)cyclohexa-1,3-diene
PubChem CID129166796
Molecular FormulaC12H17F3O
Molecular Weight234.26 g/mol
Exact Mass234.12
IUPAC Name1-ethyl-5-methyl-4-(3,3,3-trifluoropropoxy)cyclohexa-1,3-diene
SMILESCCC1=CC=C(OCCC(F)(F)F)C(C)C1
InChIInChI=1S/C12H17F3O/c1-3-10-4-5-11(9(2)8-10)16-7-6-12(13,14)15/h4-5,9H,3,6-8H2,1-2H3
InChIKeyKNHXSNWNEKWUNM-UHFFFAOYSA-N
XLogP4.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-methyl-4-(3,3,3-trifluoropropoxy)cyclohexa-1,3-diene?
The IUPAC name of 1-ethyl-5-methyl-4-(3,3,3-trifluoropropoxy)cyclohexa-1,3-diene (CID 129166796) is 1-ethyl-5-methyl-4-(3,3,3-trifluoropropoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 1-ethyl-5-methyl-4-(3,3,3-trifluoropropoxy)cyclohexa-1,3-diene?
The canonical SMILES for 1-ethyl-5-methyl-4-(3,3,3-trifluoropropoxy)cyclohexa-1,3-diene is CCC1=CC=C(OCCC(F)(F)F)C(C)C1.
What is the InChIKey of 1-ethyl-5-methyl-4-(3,3,3-trifluoropropoxy)cyclohexa-1,3-diene?
The InChIKey is KNHXSNWNEKWUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O/c1-3-10-4-5-11(9(2)8-10)16-7-6-12(13,14)15/h4-5,9H,3,6-8H2,1-2H3.
What are the key properties of 1-ethyl-5-methyl-4-(3,3,3-trifluoropropoxy)cyclohexa-1,3-diene?
1-ethyl-5-methyl-4-(3,3,3-trifluoropropoxy)cyclohexa-1,3-diene has a molecular weight of 234.26 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-methyl-4-(3,3,3-trifluoropropoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 129166796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).