N-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine

C17H23BrFN — CID 106654774

IUPACN-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
SMILESCCNC(/C1=C/CCCCCC1)c1ccc(Br)cc1F
InChIInChI=1S/C17H23BrFN/c1-2-20-17(13-8-6-4-3-5-7-9-13)15-11-10-14(18)12-16(15)19/h8,10-12,17,20H,2-7,9H2,1H3/b13-8+
InChIKeyOKINTKBVMAJCES-MDWZMJQESA-N
MW340.28 g/mol
LogP5.52
Rot. Bonds4

About N-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine

N-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine (PubChem CID 106654774) has the molecular formula C17H23BrFN and a molecular weight of 340.28 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
PubChem CID106654774
Molecular FormulaC17H23BrFN
Molecular Weight340.28 g/mol
Exact Mass339.10
IUPAC NameN-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
SMILESCCNC(/C1=C/CCCCCC1)c1ccc(Br)cc1F
InChIInChI=1S/C17H23BrFN/c1-2-20-17(13-8-6-4-3-5-7-9-13)15-11-10-14(18)12-16(15)19/h8,10-12,17,20H,2-7,9H2,1H3/b13-8+
InChIKeyOKINTKBVMAJCES-MDWZMJQESA-N
XLogP5.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.28
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 55196270
N-[(4-chloro-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106652927
N-[(5-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656484
N-[(4-bromo-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656814
N-[(2-bromo-3-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656684
N-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656364
N-[(2-bromo-6-fluorophenyl)-(cyclohepten-1-yl)methyl]ethanamine
CID 114559017
N-[(4-bromo-2-fluorophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302801
N-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 115368982
1-(5-bromo-2-fluorophenyl)-1-(cyclohexen-1-yl)-N-methylmethanamine
CID 62079579
N-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine
CID 106654741
N-[(5-chloro-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656210

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine (CID 106654774) is N-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine is CCNC(/C1=C/CCCCCC1)c1ccc(Br)cc1F.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine?
The InChIKey is OKINTKBVMAJCES-MDWZMJQESA-N. The full InChI is InChI=1S/C17H23BrFN/c1-2-20-17(13-8-6-4-3-5-7-9-13)15-11-10-14(18)12-16(15)19/h8,10-12,17,20H,2-7,9H2,1H3/b13-8+.
What are the key properties of N-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine?
N-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine has a molecular weight of 340.28 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine is sourced from PubChem (CID 106654774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).