2-(2-chloro-3-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine

C17H25ClFN — CID 115983806

IUPAC2-(2-chloro-3-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine
SMILESCNC(Cc1cccc(F)c1Cl)C1CCC(C)(C)CC1
InChIInChI=1S/C17H25ClFN/c1-17(2)9-7-12(8-10-17)15(20-3)11-13-5-4-6-14(19)16(13)18/h4-6,12,15,20H,7-11H2,1-3H3
InChIKeyYYBAYLDIJQDDSI-UHFFFAOYSA-N
MW297.84 g/mol
LogP4.83
Rot. Bonds4

About 2-(2-chloro-3-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine

2-(2-chloro-3-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine (PubChem CID 115983806) has the molecular formula C17H25ClFN and a molecular weight of 297.84 g/mol. Its IUPAC name is 2-(2-chloro-3-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(2-chloro-3-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine
PubChem CID115983806
Molecular FormulaC17H25ClFN
Molecular Weight297.84 g/mol
Exact Mass297.17
IUPAC Name2-(2-chloro-3-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine
SMILESCNC(Cc1cccc(F)c1Cl)C1CCC(C)(C)CC1
InChIInChI=1S/C17H25ClFN/c1-17(2)9-7-12(8-10-17)15(20-3)11-13-5-4-6-14(19)16(13)18/h4-6,12,15,20H,7-11H2,1-3H3
InChIKeyYYBAYLDIJQDDSI-UHFFFAOYSA-N
XLogP4.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.84
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-chloro-3-fluorophenyl)-1-cyclobutyl-N-methylethanamine
CID 112653742
2-(2-chloro-3-fluorophenyl)-N-methyl-1-(oxan-4-yl)ethanamine
CID 112653790
2-(3-chloro-2-fluorophenyl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
CID 102867266
2-(2-chloro-3-fluorophenyl)-N-methyl-1-(oxan-3-yl)ethanamine
CID 112653793
1-(4,4-dimethylcyclohexyl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine
CID 104794042
2-(2-chloro-3-fluorophenyl)-N-methyl-1-(1-methylcyclopropyl)ethanamine
CID 112653897
2-(2-chloro-3-fluorophenyl)-1-cyclooctyl-N-ethylethanamine
CID 115983923
2-(5-bromo-2-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine
CID 65392217
2-(3-chloro-2-fluorophenyl)-N-methyl-1-(4-methylcyclohexyl)ethanamine
CID 82805685
2-(2-chloro-3-fluorophenyl)-1-cyclopentylethanol
CID 112653044
2-(2,3-difluorophenyl)-N-methyl-1-(oxan-4-yl)ethanamine
CID 65334965
2-(3-bromo-4-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine
CID 65390837

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine?
The IUPAC name of 2-(2-chloro-3-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine (CID 115983806) is 2-(2-chloro-3-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine.
What is the SMILES notation for 2-(2-chloro-3-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine?
The canonical SMILES for 2-(2-chloro-3-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine is CNC(Cc1cccc(F)c1Cl)C1CCC(C)(C)CC1.
What is the InChIKey of 2-(2-chloro-3-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine?
The InChIKey is YYBAYLDIJQDDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFN/c1-17(2)9-7-12(8-10-17)15(20-3)11-13-5-4-6-14(19)16(13)18/h4-6,12,15,20H,7-11H2,1-3H3.
What are the key properties of 2-(2-chloro-3-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine?
2-(2-chloro-3-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine has a molecular weight of 297.84 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine is sourced from PubChem (CID 115983806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).