2-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-[2-[(2S)-oxan-2-yl]oxyethyl]cyclohexyl]methyl]ethanamine

C22H32BrF3N2O2 — CID 69263633

IUPAC2-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-[2-[(2S)-oxan-2-yl]oxyethyl]cyclohexyl]methyl]ethanamine
SMILESFC(F)(F)c1cnc(CCNCC2CCC(CCO[C@H]3CCCCO3)CC2)c(Br)c1
InChIInChI=1S/C22H32BrF3N2O2/c23-19-13-18(22(24,25)26)15-28-20(19)8-10-27-14-17-6-4-16(5-7-17)9-12-30-21-3-1-2-11-29-21/h13,15-17,21,27H,1-12,14H2/t16?,17?,21-/m0/s1
InChIKeyPOBVCYXMXUIUED-BPZDKFOGSA-N
MW493.41 g/mol
LogP5.73
Rot. Bonds9

About 2-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-[2-[(2S)-oxan-2-yl]oxyethyl]cyclohexyl]methyl]ethanamine

2-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-[2-[(2S)-oxan-2-yl]oxyethyl]cyclohexyl]methyl]ethanamine (PubChem CID 69263633) has the molecular formula C22H32BrF3N2O2 and a molecular weight of 493.41 g/mol. Its IUPAC name is 2-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-[2-[(2S)-oxan-2-yl]oxyethyl]cyclohexyl]methyl]ethanamine.

Molecular Properties

Compound Name2-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-[2-[(2S)-oxan-2-yl]oxyethyl]cyclohexyl]methyl]ethanamine
PubChem CID69263633
Molecular FormulaC22H32BrF3N2O2
Molecular Weight493.41 g/mol
Exact Mass492.16
IUPAC Name2-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-[2-[(2S)-oxan-2-yl]oxyethyl]cyclohexyl]methyl]ethanamine
SMILESFC(F)(F)c1cnc(CCNCC2CCC(CCO[C@H]3CCCCO3)CC2)c(Br)c1
InChIInChI=1S/C22H32BrF3N2O2/c23-19-13-18(22(24,25)26)15-28-20(19)8-10-27-14-17-6-4-16(5-7-17)9-12-30-21-3-1-2-11-29-21/h13,15-17,21,27H,1-12,14H2/t16?,17?,21-/m0/s1
InChIKeyPOBVCYXMXUIUED-BPZDKFOGSA-N
XLogP5.73
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.41
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(cyclopropylmethyl)ethanamine
CID 134569795
2-[3-[4-(trifluoromethyl)phenyl]propoxy]oxane
CID 118808170
5-bromo-2-[2-(oxan-2-yloxy)ethoxy]pyridine
CID 150391771
2-[3,5-bis(trifluoromethyl)phenyl]-5-(oxan-2-yloxy)pentanehydrazide
CID 126674175
2-bromo-3-methyl-5-[2-(oxan-2-yloxy)ethoxy]pyridine
CID 178150765
2-[4-[2-(oxan-2-yloxy)ethyl]-1,3-thiazol-5-yl]propan-2-ol
CID 141190740
2-methyl-4-(oxan-2-yloxy)-1-[3-(trifluoromethyl)phenyl]butan-1-ol
CID 164669225
2-(oxan-2-yloxymethyl)-5-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pentoxy]pyran-4-one
CID 11190326
2-[2-(2-bromophenoxy)ethoxy]oxane
CID 11087925
4-bromo-5-(oxan-2-yloxymethyl)-1H-pyrazole
CID 139312696
2-[2-(2-bromo-5-chlorophenyl)ethoxy]oxane
CID 170630411
2-(14-cyclobutyltetradecoxy)oxane
CID 151611436

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-[2-[(2S)-oxan-2-yl]oxyethyl]cyclohexyl]methyl]ethanamine?
The IUPAC name of 2-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-[2-[(2S)-oxan-2-yl]oxyethyl]cyclohexyl]methyl]ethanamine (CID 69263633) is 2-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-[2-[(2S)-oxan-2-yl]oxyethyl]cyclohexyl]methyl]ethanamine.
What is the SMILES notation for 2-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-[2-[(2S)-oxan-2-yl]oxyethyl]cyclohexyl]methyl]ethanamine?
The canonical SMILES for 2-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-[2-[(2S)-oxan-2-yl]oxyethyl]cyclohexyl]methyl]ethanamine is FC(F)(F)c1cnc(CCNCC2CCC(CCO[C@H]3CCCCO3)CC2)c(Br)c1.
What is the InChIKey of 2-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-[2-[(2S)-oxan-2-yl]oxyethyl]cyclohexyl]methyl]ethanamine?
The InChIKey is POBVCYXMXUIUED-BPZDKFOGSA-N. The full InChI is InChI=1S/C22H32BrF3N2O2/c23-19-13-18(22(24,25)26)15-28-20(19)8-10-27-14-17-6-4-16(5-7-17)9-12-30-21-3-1-2-11-29-21/h13,15-17,21,27H,1-12,14H2/t16?,17?,21-/m0/s1.
What are the key properties of 2-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-[2-[(2S)-oxan-2-yl]oxyethyl]cyclohexyl]methyl]ethanamine?
2-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-[2-[(2S)-oxan-2-yl]oxyethyl]cyclohexyl]methyl]ethanamine has a molecular weight of 493.41 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-[2-[(2S)-oxan-2-yl]oxyethyl]cyclohexyl]methyl]ethanamine is sourced from PubChem (CID 69263633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).