2-methyl-5-(3,3,3-trifluoropropoxy)cyclohepta-1,3,5-triene

C11H13F3O — CID 142013634

IUPAC2-methyl-5-(3,3,3-trifluoropropoxy)cyclohepta-1,3,5-triene
SMILESCC1=CCC=C(OCCC(F)(F)F)C=C1
InChIInChI=1S/C11H13F3O/c1-9-3-2-4-10(6-5-9)15-8-7-11(12,13)14/h3-6H,2,7-8H2,1H3
InChIKeyLSHPAZBHEYLLSE-UHFFFAOYSA-N
MW218.22 g/mol
LogP3.75
Rot. Bonds3

About 2-methyl-5-(3,3,3-trifluoropropoxy)cyclohepta-1,3,5-triene

2-methyl-5-(3,3,3-trifluoropropoxy)cyclohepta-1,3,5-triene (PubChem CID 142013634) has the molecular formula C11H13F3O and a molecular weight of 218.22 g/mol. Its IUPAC name is 2-methyl-5-(3,3,3-trifluoropropoxy)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-methyl-5-(3,3,3-trifluoropropoxy)cyclohepta-1,3,5-triene
PubChem CID142013634
Molecular FormulaC11H13F3O
Molecular Weight218.22 g/mol
Exact Mass218.09
IUPAC Name2-methyl-5-(3,3,3-trifluoropropoxy)cyclohepta-1,3,5-triene
SMILESCC1=CCC=C(OCCC(F)(F)F)C=C1
InChIInChI=1S/C11H13F3O/c1-9-3-2-4-10(6-5-9)15-8-7-11(12,13)14/h3-6H,2,7-8H2,1H3
InChIKeyLSHPAZBHEYLLSE-UHFFFAOYSA-N
XLogP3.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Lithium 1-methoxy-4-(trifluoromethyl)benzene-5-ide
CID 57533427
Magnesium;1-methoxy-4-(trifluoromethyl)benzene-5-ide;bromide
CID 57533581
3-Fluoro-7-methyl-4-(trifluoromethoxy)cyclohepta-1,3,5-triene
CID 68394242
2-[Difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)methoxy]-5,7,7-trimethylcyclohepta-1,3,5-triene
CID 71110246
(5E)-6-ethylidene-5-[(Z)-1-methoxybut-2-enylidene]-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 71122739
2-Methoxy-5-trifluoromethylphenyllithium
CID 86735139
Lithium 1-ethoxy-3-(trifluoromethyl)benzene-2-ide
CID 88361979
Lithium;1-methoxy-3-(trifluoromethyl)benzene-2-ide
CID 88362075
(3Z)-3,4-difluoro-5-methoxy-2,6-dimethylhepta-1,3,5-triene
CID 88565170
2,5-Dimethyl-3-(2,2,2-trifluoroethoxy)hexa-2,4-diene
CID 88576082
1-Ethoxy-4,5-difluoro-6-methylidenecyclohexa-1,3-diene
CID 89020439
7-Fluoro-2-methoxycyclohepta-1,3,5-triene
CID 89116901

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3,3,3-trifluoropropoxy)cyclohepta-1,3,5-triene?
The IUPAC name of 2-methyl-5-(3,3,3-trifluoropropoxy)cyclohepta-1,3,5-triene (CID 142013634) is 2-methyl-5-(3,3,3-trifluoropropoxy)cyclohepta-1,3,5-triene.
What is the SMILES notation for 2-methyl-5-(3,3,3-trifluoropropoxy)cyclohepta-1,3,5-triene?
The canonical SMILES for 2-methyl-5-(3,3,3-trifluoropropoxy)cyclohepta-1,3,5-triene is CC1=CCC=C(OCCC(F)(F)F)C=C1.
What is the InChIKey of 2-methyl-5-(3,3,3-trifluoropropoxy)cyclohepta-1,3,5-triene?
The InChIKey is LSHPAZBHEYLLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O/c1-9-3-2-4-10(6-5-9)15-8-7-11(12,13)14/h3-6H,2,7-8H2,1H3.
What are the key properties of 2-methyl-5-(3,3,3-trifluoropropoxy)cyclohepta-1,3,5-triene?
2-methyl-5-(3,3,3-trifluoropropoxy)cyclohepta-1,3,5-triene has a molecular weight of 218.22 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3,3,3-trifluoropropoxy)cyclohepta-1,3,5-triene is sourced from PubChem (CID 142013634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).