ethane;6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene

C12H16F3N — CID 143345032

IUPACethane;6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene
SMILESCC.CCC1=CN=C(CC(F)(F)F)C=C=C1
InChIInChI=1S/C10H10F3N.C2H6/c1-2-8-4-3-5-9(14-7-8)6-10(11,12)13;1-2/h4-5,7H,2,6H2,1H3;1-2H3
InChIKeyXOMMZUFDKDQPST-UHFFFAOYSA-N
MW231.26 g/mol
LogP4.42
Rot. Bonds2

About ethane;6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene

ethane;6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene (PubChem CID 143345032) has the molecular formula C12H16F3N and a molecular weight of 231.26 g/mol. Its IUPAC name is ethane;6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene.

Molecular Properties

Compound Nameethane;6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene
PubChem CID143345032
Molecular FormulaC12H16F3N
Molecular Weight231.26 g/mol
Exact Mass231.12
IUPAC Nameethane;6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene
SMILESCC.CCC1=CN=C(CC(F)(F)F)C=C=C1
InChIInChI=1S/C10H10F3N.C2H6/c1-2-8-4-3-5-9(14-7-8)6-10(11,12)13;1-2/h4-5,7H,2,6H2,1H3;1-2H3
InChIKeyXOMMZUFDKDQPST-UHFFFAOYSA-N
XLogP4.42
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,1,1-trifluoro-N-[(E)-2-methylbut-1-enyl]but-3-en-2-imine
CID 88900846
N-[(Z)-2-ethenylhept-1-enyl]-1,1,1-trifluorohexan-2-imine
CID 121405090
3-Fluoro-6-methyl-2-propan-2-yl-1-azacyclohepta-1,3,4,6-tetraene
CID 129082945
3-methyl-7-(trifluoromethyl)-4H-azepine
CID 142851450
ethane;5-ethyl-2-(trifluoromethyl)-3H-azepine
CID 143347099
ethane;5,5,5-trifluoro-N-[(Z)-prop-1-enyl]pent-1-en-3-imine
CID 145149545
ethane;1,1,1-trifluoro-N-[(1Z)-2-methylbuta-1,3-dienyl]propan-2-imine
CID 155731310
3-ethyl-6-methyl-7-(trifluoromethyl)-4H-azepine
CID 156338583
6-Methyl-2-(trifluoromethyl)-1-azacyclohepta-1,3,4,6-tetraene
CID 163702094
(E)-N-[(1Z)-2-ethylbuta-1,3-dienyl]-1,1,1-trifluoropent-3-en-2-imine
CID 163732423
N-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]propan-2-imine
CID 169929591
N-[(1Z)-2-ethylbuta-1,3-dienyl]-1,1,1-trifluoropropan-2-imine
CID 169938390

Frequently Asked Questions

What is the IUPAC name of ethane;6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene?
The IUPAC name of ethane;6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene (CID 143345032) is ethane;6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene.
What is the SMILES notation for ethane;6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene?
The canonical SMILES for ethane;6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene is CC.CCC1=CN=C(CC(F)(F)F)C=C=C1.
What is the InChIKey of ethane;6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene?
The InChIKey is XOMMZUFDKDQPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N.C2H6/c1-2-8-4-3-5-9(14-7-8)6-10(11,12)13;1-2/h4-5,7H,2,6H2,1H3;1-2H3.
What are the key properties of ethane;6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene?
ethane;6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene has a molecular weight of 231.26 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene is sourced from PubChem (CID 143345032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).