N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]cyclooctanamine

C16H22Cl2FN — CID 43545045

IUPACN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]cyclooctanamine
SMILESCC(NC1CCCCCCC1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C16H22Cl2FN/c1-11(15-13(17)9-10-14(19)16(15)18)20-12-7-5-3-2-4-6-8-12/h9-12,20H,2-8H2,1H3
InChIKeyXSAIAQHBAMDGIJ-UHFFFAOYSA-N
MW318.26 g/mol
LogP5.90
Rot. Bonds3

About N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]cyclooctanamine

N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]cyclooctanamine (PubChem CID 43545045) has the molecular formula C16H22Cl2FN and a molecular weight of 318.26 g/mol. Its IUPAC name is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]cyclooctanamine.

Molecular Properties

Compound NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]cyclooctanamine
PubChem CID43545045
Molecular FormulaC16H22Cl2FN
Molecular Weight318.26 g/mol
Exact Mass317.11
IUPAC NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]cyclooctanamine
SMILESCC(NC1CCCCCCC1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C16H22Cl2FN/c1-11(15-13(17)9-10-14(19)16(15)18)20-12-7-5-3-2-4-6-8-12/h9-12,20H,2-8H2,1H3
InChIKeyXSAIAQHBAMDGIJ-UHFFFAOYSA-N
XLogP5.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.26
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]cyclooctanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dimethylcyclohexan-1-amine
CID 43545096
1-(2,6-dichloro-3-fluorophenyl)-N-(dicyclopropylmethyl)ethanamine
CID 43545128
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43545077
N-[1-(2,4-dichlorophenyl)ethyl]cyclooctanamine
CID 43078996
1-cyclopropyl-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]propan-2-amine
CID 63989941
N-[1-(3,4-dichlorophenyl)ethyl]cyclohexanamine
CID 43078885
N-[1-(3,4-difluorophenyl)ethyl]cycloheptanamine
CID 43081886
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-1-piperidin-1-ylethanone
CID 115709508
N-[1-(2-fluorophenyl)ethyl]cyclooctanamine
CID 43080224
1-(2,6-dichloro-3-fluorophenyl)-N-[(1-methylcyclopentyl)methyl]ethanamine
CID 55259288
2-[1-(cyclooctylamino)ethyl]benzene-1,3-diol
CID 107710365
1-(2,6-dichloro-3-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 54932036

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]cyclooctanamine?
The IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]cyclooctanamine (CID 43545045) is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]cyclooctanamine.
What is the SMILES notation for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]cyclooctanamine?
The canonical SMILES for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]cyclooctanamine is CC(NC1CCCCCCC1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]cyclooctanamine?
The InChIKey is XSAIAQHBAMDGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2FN/c1-11(15-13(17)9-10-14(19)16(15)18)20-12-7-5-3-2-4-6-8-12/h9-12,20H,2-8H2,1H3.
What are the key properties of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]cyclooctanamine?
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]cyclooctanamine has a molecular weight of 318.26 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]cyclooctanamine is sourced from PubChem (CID 43545045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).