1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine

C17H16F3N — CID 60817416

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
SMILESFC(F)(F)c1ccc(CNCC2Cc3ccccc32)cc1
InChIInChI=1S/C17H16F3N/c18-17(19,20)15-7-5-12(6-8-15)10-21-11-14-9-13-3-1-2-4-16(13)14/h1-8,14,21H,9-11H2
InChIKeyCERSTSQODAKOGQ-UHFFFAOYSA-N
MW291.32 g/mol
LogP4.13
Rot. Bonds4

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine (PubChem CID 60817416) has the molecular formula C17H16F3N and a molecular weight of 291.32 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
PubChem CID60817416
Molecular FormulaC17H16F3N
Molecular Weight291.32 g/mol
Exact Mass291.12
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
SMILESFC(F)(F)c1ccc(CNCC2Cc3ccccc32)cc1
InChIInChI=1S/C17H16F3N/c18-17(19,20)15-7-5-12(6-8-15)10-21-11-14-9-13-3-1-2-4-16(13)14/h1-8,14,21H,9-11H2
InChIKeyCERSTSQODAKOGQ-UHFFFAOYSA-N
XLogP4.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-nitrophenyl)methyl]methanamine
CID 60816147
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(furan-3-ylmethyl)methanamine
CID 63204459
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-fluoro-3-pyridinyl)methyl]methanamine
CID 104953641
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-fluoro-5-(trifluoromethyl)aniline
CID 66416970
1-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 594666
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-difluoroethanamine
CID 66396572
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 105003546
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine
CID 114505182
N-methyl-1-[3-(trifluoromethyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methanamine
CID 105468357
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 60816926
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-ethylfuran-2-yl)methyl]methanamine
CID 62346347
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 60816794

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine (CID 60817416) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine is FC(F)(F)c1ccc(CNCC2Cc3ccccc32)cc1.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine?
The InChIKey is CERSTSQODAKOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N/c18-17(19,20)15-7-5-12(6-8-15)10-21-11-14-9-13-3-1-2-4-16(13)14/h1-8,14,21H,9-11H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine has a molecular weight of 291.32 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine is sourced from PubChem (CID 60817416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).