N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-fluoro-5-methylphenyl)methyl]ethanamine

C18H20FN — CID 79703599

IUPACN-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-fluoro-5-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)cc(F)c1)C1Cc2ccccc21
InChIInChI=1S/C18H20FN/c1-3-20-18(14-8-12(2)9-15(19)10-14)17-11-13-6-4-5-7-16(13)17/h4-10,17-18,20H,3,11H2,1-2H3
InChIKeyPACCBNGMHYLEPI-UHFFFAOYSA-N
MW269.36 g/mol
LogP4.12
Rot. Bonds4

About N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-fluoro-5-methylphenyl)methyl]ethanamine

N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-fluoro-5-methylphenyl)methyl]ethanamine (PubChem CID 79703599) has the molecular formula C18H20FN and a molecular weight of 269.36 g/mol. Its IUPAC name is N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-fluoro-5-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-fluoro-5-methylphenyl)methyl]ethanamine
PubChem CID79703599
Molecular FormulaC18H20FN
Molecular Weight269.36 g/mol
Exact Mass269.16
IUPAC NameN-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-fluoro-5-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)cc(F)c1)C1Cc2ccccc21
InChIInChI=1S/C18H20FN/c1-3-20-18(14-8-12(2)9-15(19)10-14)17-11-13-6-4-5-7-16(13)17/h4-10,17-18,20H,3,11H2,1-2H3
InChIKeyPACCBNGMHYLEPI-UHFFFAOYSA-N
XLogP4.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.36
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2,3-dihydro-1-benzothiophen-2-yl-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 105170008
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302514
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(6-methyl-3-pyridinyl)methyl]ethanamine
CID 64984458
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-fluoro-2,6-dimethylphenyl)-N-methylmethanamine
CID 106877772
N-[2,3-dihydro-1-benzothiophen-3-yl-(3,5-dimethylphenyl)methyl]ethanamine
CID 105096909
N-[cyclopentyl-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 79704680
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(thiophen-2-yl)methyl]ethanamine
CID 64984504
1-(2,3-dihydro-1H-inden-2-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 79703756
N-[2,3-dihydro-1H-inden-1-yl-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 65403782
N-[(3-fluoro-5-methylphenyl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine
CID 106445193
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3,5-difluorophenyl)methanol
CID 64986608

Frequently Asked Questions

What is the IUPAC name of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-fluoro-5-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-fluoro-5-methylphenyl)methyl]ethanamine (CID 79703599) is N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-fluoro-5-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-fluoro-5-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-fluoro-5-methylphenyl)methyl]ethanamine is CCNC(c1cc(C)cc(F)c1)C1Cc2ccccc21.
What is the InChIKey of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-fluoro-5-methylphenyl)methyl]ethanamine?
The InChIKey is PACCBNGMHYLEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN/c1-3-20-18(14-8-12(2)9-15(19)10-14)17-11-13-6-4-5-7-16(13)17/h4-10,17-18,20H,3,11H2,1-2H3.
What are the key properties of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-fluoro-5-methylphenyl)methyl]ethanamine?
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-fluoro-5-methylphenyl)methyl]ethanamine has a molecular weight of 269.36 g/mol, XLogP of 4.12, 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-(3-fluoro-5-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 79703599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).