2-cyclopropyl-1-methyl-3-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene

C13H15F3O — CID 90924062

IUPAC2-cyclopropyl-1-methyl-3-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene
SMILESCC1=C(C2CC2)C(OCC(F)(F)F)=CC=CC1
InChIInChI=1S/C13H15F3O/c1-9-4-2-3-5-11(12(9)10-6-7-10)17-8-13(14,15)16/h2-3,5,10H,4,6-8H2,1H3
InChIKeyVOGOJQWQFGNNER-UHFFFAOYSA-N
MW244.26 g/mol
LogP4.14
Rot. Bonds3

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

2-cyclopropyl-1-methyl-3-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene (PubChem CID 90924062) has the molecular formula C13H15F3O and a molecular weight of 244.26 g/mol. Its IUPAC name is 2-cyclopropyl-1-methyl-3-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-cyclopropyl-1-methyl-3-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene
PubChem CID90924062
Molecular FormulaC13H15F3O
Molecular Weight244.26 g/mol
Exact Mass244.11
IUPAC Name2-cyclopropyl-1-methyl-3-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene
SMILESCC1=C(C2CC2)C(OCC(F)(F)F)=CC=CC1
InChIInChI=1S/C13H15F3O/c1-9-4-2-3-5-11(12(9)10-6-7-10)17-8-13(14,15)16/h2-3,5,10H,4,6-8H2,1H3
InChIKeyVOGOJQWQFGNNER-UHFFFAOYSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-[(E)-2-fluoroethenyl]-6-[(Z)-1-fluoroprop-1-enyl]-3-methyl-3,4-dihydro-2H-pyran
CID 71070342
6-[(Z)-1-fluoroprop-1-enyl]-5-[(E)-2-fluoroprop-1-enyl]-3-methyl-3,4-dihydro-2H-pyran
CID 71070397
5-[(E)-2-fluoroethenyl]-6-(1-fluoro-2-methylprop-1-enyl)-3-methyl-3,4-dihydro-2H-pyran
CID 71070560
[(2Z,4E)-4-(1,1-difluorobutoxy)-6-fluorohepta-2,4,6-trienyl]cyclopropane
CID 88953819
5-ethenyl-6-[(Z)-3-fluoro-2-methylprop-1-enyl]-3-methyl-3,4-dihydro-2H-pyran
CID 89247343
6-(1-fluoroethenyl)-5-[(E)-2-fluoroprop-1-enyl]-3-methyl-3,4-dihydro-2H-pyran
CID 89247424
6-[(E)-1,3-difluoro-2-methylprop-1-enyl]-5-ethenyl-3-methyl-3,4-dihydro-2H-pyran
CID 89247482
[2-Methyl-6-methylidene-4-(2,2,2-trifluoroethoxy)octa-2,4-dienyl]cyclopropane
CID 91103722
3-(2,2-Difluorobutoxy)-7-methyl-6-methylideneocta-2,4-diene
CID 91231528
3,3-difluoro-5-(4-methylpent-2-en-3-yl)-4-prop-1-en-2-yl-2H-furan
CID 91266850
(4-Fluoro-1-propoxyhepta-2,4,6-trien-2-yl)cyclopropane
CID 123429547
2-Fluoro-5-(2-methylpropoxy)bicyclo[5.1.0]octa-1,3,5-triene
CID 130223830

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-methyl-3-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene?
The IUPAC name of 2-cyclopropyl-1-methyl-3-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene (CID 90924062) is 2-cyclopropyl-1-methyl-3-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene.
What is the SMILES notation for 2-cyclopropyl-1-methyl-3-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene?
The canonical SMILES for 2-cyclopropyl-1-methyl-3-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene is CC1=C(C2CC2)C(OCC(F)(F)F)=CC=CC1.
What is the InChIKey of 2-cyclopropyl-1-methyl-3-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene?
The InChIKey is VOGOJQWQFGNNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O/c1-9-4-2-3-5-11(12(9)10-6-7-10)17-8-13(14,15)16/h2-3,5,10H,4,6-8H2,1H3.
What are the key properties of 2-cyclopropyl-1-methyl-3-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene?
2-cyclopropyl-1-methyl-3-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene has a molecular weight of 244.26 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-methyl-3-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene is sourced from PubChem (CID 90924062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).