1-[4-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethanamine

C11H14F3NO — CID 162566108

IUPAC1-[4-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethanamine
SMILESCC(N)C1=CCC(OCC(F)(F)F)=CC=C1
InChIInChI=1S/C11H14F3NO/c1-8(15)9-3-2-4-10(6-5-9)16-7-11(12,13)14/h2-5,8H,6-7,15H2,1H3
InChIKeySDTCDBAEKWPOGL-UHFFFAOYSA-N
MW233.23 g/mol
LogP2.68
Rot. Bonds3

About 1-[4-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethanamine

1-[4-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethanamine (PubChem CID 162566108) has the molecular formula C11H14F3NO and a molecular weight of 233.23 g/mol. Its IUPAC name is 1-[4-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethanamine.

Molecular Properties

Compound Name1-[4-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethanamine
PubChem CID162566108
Molecular FormulaC11H14F3NO
Molecular Weight233.23 g/mol
Exact Mass233.10
IUPAC Name1-[4-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethanamine
SMILESCC(N)C1=CCC(OCC(F)(F)F)=CC=C1
InChIInChI=1S/C11H14F3NO/c1-8(15)9-3-2-4-10(6-5-9)16-7-11(12,13)14/h2-5,8H,6-7,15H2,1H3
InChIKeySDTCDBAEKWPOGL-UHFFFAOYSA-N
XLogP2.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethanamine?
The IUPAC name of 1-[4-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethanamine (CID 162566108) is 1-[4-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethanamine.
What is the SMILES notation for 1-[4-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethanamine?
The canonical SMILES for 1-[4-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethanamine is CC(N)C1=CCC(OCC(F)(F)F)=CC=C1.
What is the InChIKey of 1-[4-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethanamine?
The InChIKey is SDTCDBAEKWPOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO/c1-8(15)9-3-2-4-10(6-5-9)16-7-11(12,13)14/h2-5,8H,6-7,15H2,1H3.
What are the key properties of 1-[4-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethanamine?
1-[4-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethanamine has a molecular weight of 233.23 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2,2-trifluoroethoxy)cyclohepta-1,4,6-trien-1-yl]ethanamine is sourced from PubChem (CID 162566108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).