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

C16H21BrF3N — CID 105137148

IUPAC2-(4-bromo-2-fluorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine
SMILESCCNC(Cc1ccc(Br)cc1F)C1CCC(F)(F)CC1
InChIInChI=1S/C16H21BrF3N/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
InChIKeyPJBHNVLGELGBMP-UHFFFAOYSA-N
MW364.25 g/mol
LogP4.93
Rot. Bonds5

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

2-(4-bromo-2-fluorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine (PubChem CID 105137148) has the molecular formula C16H21BrF3N and a molecular weight of 364.25 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine
PubChem CID105137148
Molecular FormulaC16H21BrF3N
Molecular Weight364.25 g/mol
Exact Mass363.08
IUPAC Name2-(4-bromo-2-fluorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine
SMILESCCNC(Cc1ccc(Br)cc1F)C1CCC(F)(F)CC1
InChIInChI=1S/C16H21BrF3N/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
InChIKeyPJBHNVLGELGBMP-UHFFFAOYSA-N
XLogP4.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-bromo-2-chlorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine
CID 105181702
2-(5-bromo-2-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-ethylethanamine
CID 65391044
1-(4,4-difluorocyclohexyl)-2-(2,5-difluorophenyl)-N-ethylethanamine
CID 105105078
2-(5-bromo-2-fluorophenyl)-1-cyclopropyl-N-ethylethanamine
CID 62600408
2-(2,6-dichlorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine
CID 105122810
1-(4,4-dimethylcyclohexyl)-N-ethyl-2-(4-fluoro-2-methylphenyl)ethanamine
CID 114347992
2-(2,5-difluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-ethylethanamine
CID 65390250
2-(5-chlorothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine
CID 105135106
2-(5-chloro-2-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-ethylethanamine
CID 103048770
1-[(4-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65425496
N-[2-(4-bromo-2-fluorophenyl)-1-(3-methylcyclohexyl)ethyl]propan-1-amine
CID 63415854
2-(2-bromo-4-fluorophenyl)-1-cyclobutyl-N-ethylethanamine
CID 64986283

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine (CID 105137148) is 2-(4-bromo-2-fluorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine is CCNC(Cc1ccc(Br)cc1F)C1CCC(F)(F)CC1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine?
The InChIKey is PJBHNVLGELGBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF3N/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-fluorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine?
2-(4-bromo-2-fluorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine has a molecular weight of 364.25 g/mol, XLogP of 4.93, 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-fluorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine is sourced from PubChem (CID 105137148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).