N-[(3-bromo-5-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine

C18H25BrFN — CID 106653510

IUPACN-[(3-bromo-5-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
SMILESCCCNC(/C1=C/CCCCCC1)c1cc(F)cc(Br)c1
InChIInChI=1S/C18H25BrFN/c1-2-10-21-18(14-8-6-4-3-5-7-9-14)15-11-16(19)13-17(20)12-15/h8,11-13,18,21H,2-7,9-10H2,1H3/b14-8+
InChIKeyZHYJJOFNLLTPDK-RIYZIHGNSA-N
MW354.31 g/mol
LogP5.91
Rot. Bonds5

About N-[(3-bromo-5-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine

N-[(3-bromo-5-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine (PubChem CID 106653510) has the molecular formula C18H25BrFN and a molecular weight of 354.31 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
PubChem CID106653510
Molecular FormulaC18H25BrFN
Molecular Weight354.31 g/mol
Exact Mass353.12
IUPAC NameN-[(3-bromo-5-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
SMILESCCCNC(/C1=C/CCCCCC1)c1cc(F)cc(Br)c1
InChIInChI=1S/C18H25BrFN/c1-2-10-21-18(14-8-6-4-3-5-7-9-14)15-11-16(19)13-17(20)12-15/h8,11-13,18,21H,2-7,9-10H2,1H3/b14-8+
InChIKeyZHYJJOFNLLTPDK-RIYZIHGNSA-N
XLogP5.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.31
LogP ≤ 55.91
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-[(3-bromo-5-fluorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 63505014
N-[[(1E)-cycloocten-1-yl]-(3,5-dibromophenyl)methyl]propan-1-amine
CID 107977973
N-[(3-bromo-5-chlorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 107947128
N-[[(1E)-cycloocten-1-yl]-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 106656613
N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656448
N-[(3-bromo-5-fluorophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine
CID 66423866
N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106652441
N-[cyclohepten-1-yl(furan-3-yl)methyl]propan-1-amine
CID 62080388
N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656180
N-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 81471927
N-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 115368982
N-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine
CID 106654741

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine (CID 106653510) is N-[(3-bromo-5-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine is CCCNC(/C1=C/CCCCCC1)c1cc(F)cc(Br)c1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine?
The InChIKey is ZHYJJOFNLLTPDK-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H25BrFN/c1-2-10-21-18(14-8-6-4-3-5-7-9-14)15-11-16(19)13-17(20)12-15/h8,11-13,18,21H,2-7,9-10H2,1H3/b14-8+.
What are the key properties of N-[(3-bromo-5-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine?
N-[(3-bromo-5-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine has a molecular weight of 354.31 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine is sourced from PubChem (CID 106653510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).