N-ethyl-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohepta-1,4,6-trien-1-amine

C18H20F3NO — CID 142550087

IUPACN-ethyl-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohepta-1,4,6-trien-1-amine
SMILESCCN(Cc1cccc(C(F)(F)F)c1)C1=CCC=C(OC)C=C1
InChIInChI=1S/C18H20F3NO/c1-3-22(16-8-5-9-17(23-2)11-10-16)13-14-6-4-7-15(12-14)18(19,20)21/h4,6-12H,3,5,13H2,1-2H3
InChIKeyBISSLRGAZNDMSA-UHFFFAOYSA-N
MW323.36 g/mol
LogP4.90
Rot. Bonds5

About N-ethyl-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohepta-1,4,6-trien-1-amine

N-ethyl-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohepta-1,4,6-trien-1-amine (PubChem CID 142550087) has the molecular formula C18H20F3NO and a molecular weight of 323.36 g/mol. Its IUPAC name is N-ethyl-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound NameN-ethyl-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohepta-1,4,6-trien-1-amine
PubChem CID142550087
Molecular FormulaC18H20F3NO
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC NameN-ethyl-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohepta-1,4,6-trien-1-amine
SMILESCCN(Cc1cccc(C(F)(F)F)c1)C1=CCC=C(OC)C=C1
InChIInChI=1S/C18H20F3NO/c1-3-22(16-8-5-9-17(23-2)11-10-16)13-14-6-4-7-15(12-14)18(19,20)21/h4,6-12H,3,5,13H2,1-2H3
InChIKeyBISSLRGAZNDMSA-UHFFFAOYSA-N
XLogP4.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohepta-1,4,6-trien-1-amine?
The IUPAC name of N-ethyl-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohepta-1,4,6-trien-1-amine (CID 142550087) is N-ethyl-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for N-ethyl-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for N-ethyl-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohepta-1,4,6-trien-1-amine is CCN(Cc1cccc(C(F)(F)F)c1)C1=CCC=C(OC)C=C1.
What is the InChIKey of N-ethyl-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohepta-1,4,6-trien-1-amine?
The InChIKey is BISSLRGAZNDMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO/c1-3-22(16-8-5-9-17(23-2)11-10-16)13-14-6-4-7-15(12-14)18(19,20)21/h4,6-12H,3,5,13H2,1-2H3.
What are the key properties of N-ethyl-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohepta-1,4,6-trien-1-amine?
N-ethyl-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohepta-1,4,6-trien-1-amine has a molecular weight of 323.36 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 142550087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).