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

C9H9F3O — CID 142010139

IUPAC2-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene
SMILESCC1=C(OC(F)(F)F)CC=CC=C1
InChIInChI=1S/C9H9F3O/c1-7-5-3-2-4-6-8(7)13-9(10,11)12/h2-5H,6H2,1H3
InChIKeySUYNJWHAUBLABA-UHFFFAOYSA-N
MW190.16 g/mol
LogP3.31
Rot. Bonds1

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

2-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene (PubChem CID 142010139) has the molecular formula C9H9F3O and a molecular weight of 190.16 g/mol. Its IUPAC name is 2-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene
PubChem CID142010139
Molecular FormulaC9H9F3O
Molecular Weight190.16 g/mol
Exact Mass190.06
IUPAC Name2-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene
SMILESCC1=C(OC(F)(F)F)CC=CC=C1
InChIInChI=1S/C9H9F3O/c1-7-5-3-2-4-6-8(7)13-9(10,11)12/h2-5H,6H2,1H3
InChIKeySUYNJWHAUBLABA-UHFFFAOYSA-N
XLogP3.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 53942068
2-Methyl-4-(2,2,2-trifluoroethoxy)penta-1,3-diene
CID 91122464
1-Ethyl-5-(trifluoromethoxy)cyclohepta-1,2,4,6-tetraene
CID 91518121
2-Methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 121446234
3-Ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 123150496
2-Methoxy-4-(trifluoromethyl)hexa-2,4-diene
CID 123181980
4-Methoxy-2-(trifluoromethyl)hexa-1,3,5-triene
CID 123436173
3-Methyl-6-(trifluoromethoxy)hepta-1,3,5-triene
CID 123469094
3-Methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 123737460
2-Methyl-3-(trifluoromethoxy)hexa-1,3-diene
CID 123898813
CID 124086941
CID 124086941
4-Methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene
CID 126745139

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene?
The IUPAC name of 2-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene (CID 142010139) is 2-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene.
What is the SMILES notation for 2-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene?
The canonical SMILES for 2-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene is CC1=C(OC(F)(F)F)CC=CC=C1.
What is the InChIKey of 2-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene?
The InChIKey is SUYNJWHAUBLABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O/c1-7-5-3-2-4-6-8(7)13-9(10,11)12/h2-5H,6H2,1H3.
What are the key properties of 2-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene?
2-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene has a molecular weight of 190.16 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene is sourced from PubChem (CID 142010139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).