2-(4-bromo-2-chlorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine

C16H21BrClF2N — CID 105181702

IUPAC2-(4-bromo-2-chlorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine
SMILESCCNC(Cc1ccc(Br)cc1Cl)C1CCC(F)(F)CC1
InChIInChI=1S/C16H21BrClF2N/c1-2-21-15(11-5-7-16(19,20)8-6-11)9-12-3-4-13(17)10-14(12)18/h3-4,10-11,15,21H,2,5-9H2,1H3
InChIKeyRXDXCENVPITKAF-UHFFFAOYSA-N
MW380.70 g/mol
LogP5.45
Rot. Bonds5

About 2-(4-bromo-2-chlorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine

2-(4-bromo-2-chlorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine (PubChem CID 105181702) has the molecular formula C16H21BrClF2N and a molecular weight of 380.70 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine
PubChem CID105181702
Molecular FormulaC16H21BrClF2N
Molecular Weight380.70 g/mol
Exact Mass379.05
IUPAC Name2-(4-bromo-2-chlorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine
SMILESCCNC(Cc1ccc(Br)cc1Cl)C1CCC(F)(F)CC1
InChIInChI=1S/C16H21BrClF2N/c1-2-21-15(11-5-7-16(19,20)8-6-11)9-12-3-4-13(17)10-14(12)18/h3-4,10-11,15,21H,2,5-9H2,1H3
InChIKeyRXDXCENVPITKAF-UHFFFAOYSA-N
XLogP5.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.70
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-bromo-2-fluorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine
CID 105137148
2-(2,6-dichlorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine
CID 105122810
[2-(4-bromo-2-chlorophenyl)-1-(4,4-dimethylcyclohexyl)ethyl]hydrazine
CID 105231757
1-(6-bicyclo[3.1.0]hexanyl)-2-(4-bromo-2-chlorophenyl)-N-ethylethanamine
CID 105037951
2-(5-bromo-2-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-ethylethanamine
CID 65391044
2-(5-chlorothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine
CID 105135106
1-(4,4-difluorocyclohexyl)-2-(2,5-difluorophenyl)-N-ethylethanamine
CID 105105078
2-(4-bromo-2-chlorophenyl)-N-ethyl-1-(thiolan-2-yl)ethanamine
CID 113471301
2-(5-bromo-2-fluorophenyl)-1-cyclopropyl-N-ethylethanamine
CID 62600408
[2-(4-bromo-2-chlorophenyl)-1-cyclobutylethyl]hydrazine
CID 105224466
1-cycloheptyl-2-(2,4-dichlorophenyl)-N-ethylethanamine
CID 65398954
[2-(4-bromo-2-chlorophenyl)-1-cyclohexylethyl]hydrazine
CID 105201861

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine?
The IUPAC name of 2-(4-bromo-2-chlorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine (CID 105181702) is 2-(4-bromo-2-chlorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine.
What is the SMILES notation for 2-(4-bromo-2-chlorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine?
The canonical SMILES for 2-(4-bromo-2-chlorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine is CCNC(Cc1ccc(Br)cc1Cl)C1CCC(F)(F)CC1.
What is the InChIKey of 2-(4-bromo-2-chlorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine?
The InChIKey is RXDXCENVPITKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClF2N/c1-2-21-15(11-5-7-16(19,20)8-6-11)9-12-3-4-13(17)10-14(12)18/h3-4,10-11,15,21H,2,5-9H2,1H3.
What are the key properties of 2-(4-bromo-2-chlorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine?
2-(4-bromo-2-chlorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine has a molecular weight of 380.70 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine is sourced from PubChem (CID 105181702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).