2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)ethanamine

C18H27ClFN — CID 103040140

IUPAC2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)ethanamine
SMILESCNC(Cc1ccc(F)c(Cl)c1)C1CCC(C(C)C)CC1
InChIInChI=1S/C18H27ClFN/c1-12(2)14-5-7-15(8-6-14)18(21-3)11-13-4-9-17(20)16(19)10-13/h4,9-10,12,14-15,18,21H,5-8,11H2,1-3H3
InChIKeyKRNJMIXZTYENHX-UHFFFAOYSA-N
MW311.87 g/mol
LogP5.07
Rot. Bonds5

About 2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)ethanamine

2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)ethanamine (PubChem CID 103040140) has the molecular formula C18H27ClFN and a molecular weight of 311.87 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)ethanamine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)ethanamine
PubChem CID103040140
Molecular FormulaC18H27ClFN
Molecular Weight311.87 g/mol
Exact Mass311.18
IUPAC Name2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)ethanamine
SMILESCNC(Cc1ccc(F)c(Cl)c1)C1CCC(C(C)C)CC1
InChIInChI=1S/C18H27ClFN/c1-12(2)14-5-7-15(8-6-14)18(21-3)11-13-4-9-17(20)16(19)10-13/h4,9-10,12,14-15,18,21H,5-8,11H2,1-3H3
InChIKeyKRNJMIXZTYENHX-UHFFFAOYSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.87
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-chloro-4-fluorophenyl)-1-cyclohexyl-N-ethylethanamine
CID 103039852
2-(3-chloro-4-fluorophenyl)-N-methyl-1-(oxan-2-yl)ethanamine
CID 103043459
2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(4-ethylcyclohexyl)ethanamine
CID 103040129
N-[2-(3-chloro-4-fluorophenyl)-1-cyclohexylethyl]propan-1-amine
CID 103039853
1-(3-chloro-4-fluorophenyl)-3-cyclopropyl-N-propylbutan-2-amine
CID 103043171
2-(3-bromo-4-fluorophenyl)-1-cyclobutyl-N-methylethanamine
CID 64987034
2-(3,4-dichlorophenyl)-N-methyl-1-(4-propylcyclohexyl)ethanamine
CID 65424347
1-(4-chloro-3-fluorophenyl)-3-cyclopropyl-N-methylbutan-2-amine
CID 107891920
2-(3-chloro-4-fluorophenyl)-N-methyl-1-(1,4-oxathian-2-yl)ethanamine
CID 103040293
2-(3-bromo-4-fluorophenyl)-N-methyl-1-(4-propylcyclohexyl)ethanamine
CID 65424348
2-(3-bromo-5-fluorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)ethanamine
CID 79700039
2-(3-bromo-4-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine
CID 65390837

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)ethanamine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)ethanamine (CID 103040140) is 2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)ethanamine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)ethanamine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)ethanamine is CNC(Cc1ccc(F)c(Cl)c1)C1CCC(C(C)C)CC1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)ethanamine?
The InChIKey is KRNJMIXZTYENHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClFN/c1-12(2)14-5-7-15(8-6-14)18(21-3)11-13-4-9-17(20)16(19)10-13/h4,9-10,12,14-15,18,21H,5-8,11H2,1-3H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)ethanamine?
2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)ethanamine has a molecular weight of 311.87 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)ethanamine is sourced from PubChem (CID 103040140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).