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

C17H23ClFN — CID 106652927

IUPACN-[(4-chloro-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
SMILESCCNC(/C1=C/CCCCCC1)c1ccc(Cl)cc1F
InChIInChI=1S/C17H23ClFN/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+
InChIKeyHVYDCUPNGCNESU-MDWZMJQESA-N
MW295.83 g/mol
LogP5.41
Rot. Bonds4

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

N-[(4-chloro-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine (PubChem CID 106652927) has the molecular formula C17H23ClFN and a molecular weight of 295.83 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
PubChem CID106652927
Molecular FormulaC17H23ClFN
Molecular Weight295.83 g/mol
Exact Mass295.15
IUPAC NameN-[(4-chloro-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
SMILESCCNC(/C1=C/CCCCCC1)c1ccc(Cl)cc1F
InChIInChI=1S/C17H23ClFN/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+
InChIKeyHVYDCUPNGCNESU-MDWZMJQESA-N
XLogP5.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.83
LogP ≤ 55.41
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)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106654774
N-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 55196270
N-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656364
N-[(5-chloro-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656210
N-[(5-chloro-2-methoxyphenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 62079394
N-[(2-bromo-3-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656684
(4-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methanamine
CID 55034229
N-[[(1E)-cycloocten-1-yl]-(4-fluorophenyl)methyl]ethanamine
CID 106652433
N-[cyclohepten-1-yl-(2-methylsulfanylphenyl)methyl]ethanamine
CID 103718540
[(5-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methyl]hydrazine
CID 106649679
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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine (CID 106652927) is N-[(4-chloro-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine is CCNC(/C1=C/CCCCCC1)c1ccc(Cl)cc1F.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine?
The InChIKey is HVYDCUPNGCNESU-MDWZMJQESA-N. The full InChI is InChI=1S/C17H23ClFN/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-chloro-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine?
N-[(4-chloro-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine has a molecular weight of 295.83 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine is sourced from PubChem (CID 106652927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).