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

C16H22Cl2FN — CID 43545096

IUPACN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dimethylcyclohexan-1-amine
SMILESCC(NC1CCCC(C)C1C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C16H22Cl2FN/c1-9-5-4-6-14(10(9)2)20-11(3)15-12(17)7-8-13(19)16(15)18/h7-11,14,20H,4-6H2,1-3H3
InChIKeyOVVOPOZBUSLJKS-UHFFFAOYSA-N
MW318.26 g/mol
LogP5.61
Rot. Bonds3

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

N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dimethylcyclohexan-1-amine (PubChem CID 43545096) 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]-2,3-dimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dimethylcyclohexan-1-amine
PubChem CID43545096
Molecular FormulaC16H22Cl2FN
Molecular Weight318.26 g/mol
Exact Mass317.11
IUPAC NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dimethylcyclohexan-1-amine
SMILESCC(NC1CCCC(C)C1C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C16H22Cl2FN/c1-9-5-4-6-14(10(9)2)20-11(3)15-12(17)7-8-13(19)16(15)18/h7-11,14,20H,4-6H2,1-3H3
InChIKeyOVVOPOZBUSLJKS-UHFFFAOYSA-N
XLogP5.61
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 ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]cyclooctanamine
CID 43545045
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43545077
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethylcyclohexan-1-amine
CID 81366645
N-[1-(2,5-dichlorophenyl)ethyl]-2-methylcyclopentan-1-amine
CID 55193924
1-(2,6-dichloro-3-fluorophenyl)-N-(dicyclopropylmethyl)ethanamine
CID 43545128
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-methylcyclopentan-1-amine
CID 81353352
N-[1-(4-chlorophenyl)ethyl]-2-methylcyclopentan-1-amine
CID 63277047
1-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]-3-methylcyclohexan-1-ol
CID 65116917
N-[(1S)-1-(3-fluorophenyl)ethyl]-2,3-dimethylcyclohexan-1-amine
CID 81365854
N-[1-(4-chlorophenyl)propyl]-2,3-dimethylcyclohexan-1-amine
CID 43103111
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2,3-dimethylcyclohexan-1-amine
CID 43101467
1-cyclopropyl-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]propan-2-amine
CID 63989941

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dimethylcyclohexan-1-amine?
The IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dimethylcyclohexan-1-amine (CID 43545096) is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dimethylcyclohexan-1-amine.
What is the SMILES notation for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dimethylcyclohexan-1-amine?
The canonical SMILES for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dimethylcyclohexan-1-amine is CC(NC1CCCC(C)C1C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dimethylcyclohexan-1-amine?
The InChIKey is OVVOPOZBUSLJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2FN/c1-9-5-4-6-14(10(9)2)20-11(3)15-12(17)7-8-13(19)16(15)18/h7-11,14,20H,4-6H2,1-3H3.
What are the key properties of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dimethylcyclohexan-1-amine?
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dimethylcyclohexan-1-amine has a molecular weight of 318.26 g/mol, XLogP of 5.61, 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]-2,3-dimethylcyclohexan-1-amine is sourced from PubChem (CID 43545096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).