ethane;5-ethyl-2-fluoro-1-(trifluoromethoxy)cyclohepta-1,3,5-triene

C12H16F4O — CID 143345642

IUPACethane;5-ethyl-2-fluoro-1-(trifluoromethoxy)cyclohepta-1,3,5-triene
SMILESCC.CCC1=CCC(OC(F)(F)F)=C(F)C=C1
InChIInChI=1S/C10H10F4O.C2H6/c1-2-7-3-5-8(11)9(6-4-7)15-10(12,13)14;1-2/h3-5H,2,6H2,1H3;1-2H3
InChIKeyGDBLMVNCCPBGBE-UHFFFAOYSA-N
MW252.25 g/mol
LogP5.03
Rot. Bonds2

About ethane;5-ethyl-2-fluoro-1-(trifluoromethoxy)cyclohepta-1,3,5-triene

ethane;5-ethyl-2-fluoro-1-(trifluoromethoxy)cyclohepta-1,3,5-triene (PubChem CID 143345642) has the molecular formula C12H16F4O and a molecular weight of 252.25 g/mol. Its IUPAC name is ethane;5-ethyl-2-fluoro-1-(trifluoromethoxy)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;5-ethyl-2-fluoro-1-(trifluoromethoxy)cyclohepta-1,3,5-triene
PubChem CID143345642
Molecular FormulaC12H16F4O
Molecular Weight252.25 g/mol
Exact Mass252.11
IUPAC Nameethane;5-ethyl-2-fluoro-1-(trifluoromethoxy)cyclohepta-1,3,5-triene
SMILESCC.CCC1=CCC(OC(F)(F)F)=C(F)C=C1
InChIInChI=1S/C10H10F4O.C2H6/c1-2-7-3-5-8(11)9(6-4-7)15-10(12,13)14;1-2/h3-5H,2,6H2,1H3;1-2H3
InChIKeyGDBLMVNCCPBGBE-UHFFFAOYSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.25
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 121446234
4-Methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene
CID 126745139
(4E)-7-methyl-4-(trifluoromethoxy)octa-1,4,6-triene
CID 126745211
4-Propyl-2-(trifluoromethyl)oxepine
CID 135172323
1-Methyl-6-(trifluoromethoxy)cyclohepta-1,3,5-triene
CID 141850018
(4E)-2-methyl-5-(trifluoromethoxy)hepta-2,4-diene
CID 141893661
2-Methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene
CID 142010139
2-Fluoro-4-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene
CID 142832251
(3Z,5E)-2-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene
CID 142939995
5-Fluoro-1-methoxy-2-methylcyclohepta-1,3,5-triene
CID 143108259
4-Fluoro-1-methoxy-2-methylcyclohepta-1,3,5-triene
CID 143108404
(3Z,5E)-3,4-dimethyl-6-(trifluoromethoxy)hepta-1,3,5-triene
CID 143144558

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyl-2-fluoro-1-(trifluoromethoxy)cyclohepta-1,3,5-triene?
The IUPAC name of ethane;5-ethyl-2-fluoro-1-(trifluoromethoxy)cyclohepta-1,3,5-triene (CID 143345642) is ethane;5-ethyl-2-fluoro-1-(trifluoromethoxy)cyclohepta-1,3,5-triene.
What is the SMILES notation for ethane;5-ethyl-2-fluoro-1-(trifluoromethoxy)cyclohepta-1,3,5-triene?
The canonical SMILES for ethane;5-ethyl-2-fluoro-1-(trifluoromethoxy)cyclohepta-1,3,5-triene is CC.CCC1=CCC(OC(F)(F)F)=C(F)C=C1.
What is the InChIKey of ethane;5-ethyl-2-fluoro-1-(trifluoromethoxy)cyclohepta-1,3,5-triene?
The InChIKey is GDBLMVNCCPBGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F4O.C2H6/c1-2-7-3-5-8(11)9(6-4-7)15-10(12,13)14;1-2/h3-5H,2,6H2,1H3;1-2H3.
What are the key properties of ethane;5-ethyl-2-fluoro-1-(trifluoromethoxy)cyclohepta-1,3,5-triene?
ethane;5-ethyl-2-fluoro-1-(trifluoromethoxy)cyclohepta-1,3,5-triene has a molecular weight of 252.25 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyl-2-fluoro-1-(trifluoromethoxy)cyclohepta-1,3,5-triene is sourced from PubChem (CID 143345642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).