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

C17H16F3N — CID 103302514

IUPACN-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,4,5-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)c(F)cc1F)C1Cc2ccccc21
InChIInChI=1S/C17H16F3N/c1-2-21-17(12-7-10-5-3-4-6-11(10)12)13-8-15(19)16(20)9-14(13)18/h3-6,8-9,12,17,21H,2,7H2,1H3
InChIKeyJOFCOCZXLRRILI-UHFFFAOYSA-N
MW291.32 g/mol
LogP4.09
Rot. Bonds4

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

N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,4,5-trifluorophenyl)methyl]ethanamine (PubChem CID 103302514) has the molecular formula C17H16F3N and a molecular weight of 291.32 g/mol. Its IUPAC name is N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,4,5-trifluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,4,5-trifluorophenyl)methyl]ethanamine
PubChem CID103302514
Molecular FormulaC17H16F3N
Molecular Weight291.32 g/mol
Exact Mass291.12
IUPAC NameN-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,4,5-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)c(F)cc1F)C1Cc2ccccc21
InChIInChI=1S/C17H16F3N/c1-2-21-17(12-7-10-5-3-4-6-11(10)12)13-8-15(19)16(20)9-14(13)18/h3-6,8-9,12,17,21H,2,7H2,1H3
InChIKeyJOFCOCZXLRRILI-UHFFFAOYSA-N
XLogP4.09
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 ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 79703599
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(thiophen-2-yl)methyl]ethanamine
CID 64984504
[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-fluoro-5-methylphenyl)methyl]hydrazine
CID 105224652
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-bromo-2-fluorophenyl)methyl]propan-1-amine
CID 106645627
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(6-methyl-3-pyridinyl)methyl]ethanamine
CID 64984458
N-[(3,4-difluorophenyl)-(2,3-dihydro-1H-inden-2-yl)methyl]ethanamine
CID 65410532
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-chloro-4-methoxyphenyl)methyl]ethanamine
CID 66394948
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-ethylpyrazol-3-yl)methyl]ethanamine
CID 64984212
[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,6-difluorophenyl)methyl]hydrazine
CID 105224671
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-fluoro-2,6-dimethylphenyl)-N-methylmethanamine
CID 106877772
7-[chloro-(2,4-difluoro-5-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 79730357
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-difluorophenyl)-N-methylmethanamine
CID 64984157

Frequently Asked Questions

What is the IUPAC name of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,4,5-trifluorophenyl)methyl]ethanamine?
The IUPAC name of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,4,5-trifluorophenyl)methyl]ethanamine (CID 103302514) is N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,4,5-trifluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,4,5-trifluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,4,5-trifluorophenyl)methyl]ethanamine is CCNC(c1cc(F)c(F)cc1F)C1Cc2ccccc21.
What is the InChIKey of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,4,5-trifluorophenyl)methyl]ethanamine?
The InChIKey is JOFCOCZXLRRILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N/c1-2-21-17(12-7-10-5-3-4-6-11(10)12)13-8-15(19)16(20)9-14(13)18/h3-6,8-9,12,17,21H,2,7H2,1H3.
What are the key properties of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,4,5-trifluorophenyl)methyl]ethanamine?
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,4,5-trifluorophenyl)methyl]ethanamine has a molecular weight of 291.32 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,4,5-trifluorophenyl)methyl]ethanamine is sourced from PubChem (CID 103302514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).