2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]ethanamine

C17H16F3N — CID 105003546

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESNC(CC1Cc2ccccc21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3N/c18-17(19,20)14-7-5-11(6-8-14)16(21)10-13-9-12-3-1-2-4-15(12)13/h1-8,13,16H,9-10,21H2
InChIKeyDBWLCBZFYUFSJJ-UHFFFAOYSA-N
MW291.32 g/mol
LogP4.44
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]ethanamine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 105003546) has the molecular formula C17H16F3N and a molecular weight of 291.32 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
PubChem CID105003546
Molecular FormulaC17H16F3N
Molecular Weight291.32 g/mol
Exact Mass291.12
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESNC(CC1Cc2ccccc21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3N/c18-17(19,20)14-7-5-11(6-8-14)16(21)10-13-9-12-3-1-2-4-15(12)13/h1-8,13,16H,9-10,21H2
InChIKeyDBWLCBZFYUFSJJ-UHFFFAOYSA-N
XLogP4.44
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dichlorophenyl)ethanamine
CID 81491836
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 105003671
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine
CID 105003660
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-iodothiophen-3-yl)ethanamine
CID 105003735
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanamine
CID 105003509
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethanamine
CID 105003700
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 60817416
2-cyclopropyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanamine
CID 67981332
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-naphthalen-1-ylethanamine
CID 66418810
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(4-fluorophenyl)sulfanylpropan-2-amine
CID 66396805
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)ethanamine
CID 114886837
(1R)-2-fluoro-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 130899133

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]ethanamine (CID 105003546) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]ethanamine is NC(CC1Cc2ccccc21)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is DBWLCBZFYUFSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N/c18-17(19,20)14-7-5-11(6-8-14)16(21)10-13-9-12-3-1-2-4-15(12)13/h1-8,13,16H,9-10,21H2.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]ethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 291.32 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 105003546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).