2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine

C16H14F3N — CID 105003660

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine
SMILESNC(CC1Cc2ccccc21)c1c(F)cc(F)cc1F
InChIInChI=1S/C16H14F3N/c17-11-7-13(18)16(14(19)8-11)15(20)6-10-5-9-3-1-2-4-12(9)10/h1-4,7-8,10,15H,5-6,20H2
InChIKeySKCYFJTVBQPSRQ-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.83
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine (PubChem CID 105003660) has the molecular formula C16H14F3N and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine
PubChem CID105003660
Molecular FormulaC16H14F3N
Molecular Weight277.29 g/mol
Exact Mass277.11
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine
SMILESNC(CC1Cc2ccccc21)c1c(F)cc(F)cc1F
InChIInChI=1S/C16H14F3N/c17-11-7-13(18)16(14(19)8-11)15(20)6-10-5-9-3-1-2-4-12(9)10/h1-4,7-8,10,15H,5-6,20H2
InChIKeySKCYFJTVBQPSRQ-UHFFFAOYSA-N
XLogP3.83
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine with MolForge

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)ethanamine
CID 114886837
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-[4-(trifluoromethyl)phenyl]ethanamine
CID 105003546
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3,5-difluorophenyl)propan-2-ol
CID 66417614
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-naphthalen-1-ylethanamine
CID 66418810
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4-dibromophenyl)ethanamine
CID 107946236
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-(3,5-difluorophenyl)-N-methylethanamine
CID 66418218
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-(5-chloro-2-methoxyphenyl)ethanamine
CID 105003464
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-5-fluorophenyl)ethyl]hydrazine
CID 105238729

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine (CID 105003660) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine is NC(CC1Cc2ccccc21)c1c(F)cc(F)cc1F.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine?
The InChIKey is SKCYFJTVBQPSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N/c17-11-7-13(18)16(14(19)8-11)15(20)6-10-5-9-3-1-2-4-12(9)10/h1-4,7-8,10,15H,5-6,20H2.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine has a molecular weight of 277.29 g/mol, XLogP of 3.83, 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-(2,4,6-trifluorophenyl)ethanamine is sourced from PubChem (CID 105003660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).