N-ethyl-4-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,5-dien-1-amine

C17H20F3NO — CID 138519629

IUPACN-ethyl-4-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,5-dien-1-amine
SMILESCCN(Cc1cccc(C(F)(F)F)c1)C1=CCC(OC)C=C1
InChIInChI=1S/C17H20F3NO/c1-3-21(15-7-9-16(22-2)10-8-15)12-13-5-4-6-14(11-13)17(18,19)20/h4-9,11,16H,3,10,12H2,1-2H3
InChIKeyHBROCWGHIHEGLC-UHFFFAOYSA-N
MW311.35 g/mol
LogP4.39
Rot. Bonds5

About N-ethyl-4-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,5-dien-1-amine

N-ethyl-4-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,5-dien-1-amine (PubChem CID 138519629) has the molecular formula C17H20F3NO and a molecular weight of 311.35 g/mol. Its IUPAC name is N-ethyl-4-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-ethyl-4-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,5-dien-1-amine
PubChem CID138519629
Molecular FormulaC17H20F3NO
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC NameN-ethyl-4-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,5-dien-1-amine
SMILESCCN(Cc1cccc(C(F)(F)F)c1)C1=CCC(OC)C=C1
InChIInChI=1S/C17H20F3NO/c1-3-21(15-7-9-16(22-2)10-8-15)12-13-5-4-6-14(11-13)17(18,19)20/h4-9,11,16H,3,10,12H2,1-2H3
InChIKeyHBROCWGHIHEGLC-UHFFFAOYSA-N
XLogP4.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of N-ethyl-4-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,5-dien-1-amine (CID 138519629) is N-ethyl-4-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-ethyl-4-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-ethyl-4-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,5-dien-1-amine is CCN(Cc1cccc(C(F)(F)F)c1)C1=CCC(OC)C=C1.
What is the InChIKey of N-ethyl-4-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,5-dien-1-amine?
The InChIKey is HBROCWGHIHEGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO/c1-3-21(15-7-9-16(22-2)10-8-15)12-13-5-4-6-14(11-13)17(18,19)20/h4-9,11,16H,3,10,12H2,1-2H3.
What are the key properties of N-ethyl-4-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,5-dien-1-amine?
N-ethyl-4-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,5-dien-1-amine has a molecular weight of 311.35 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 138519629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).