4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile

C20H18BrF3N2O — CID 158697753

IUPAC4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(CC2CCC(Oc3cncc(Br)c3)CC2)cc1C(F)(F)F
InChIInChI=1S/C20H18BrF3N2O/c21-16-9-18(12-26-11-16)27-17-5-2-13(3-6-17)7-14-1-4-15(10-25)19(8-14)20(22,23)24/h1,4,8-9,11-13,17H,2-3,5-7H2
InChIKeyJOZFIPUWRXRVQC-UHFFFAOYSA-N
MW439.28 g/mol
LogP5.91
Rot. Bonds4

About 4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile

4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 158697753) has the molecular formula C20H18BrF3N2O and a molecular weight of 439.28 g/mol. Its IUPAC name is 4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile
PubChem CID158697753
Molecular FormulaC20H18BrF3N2O
Molecular Weight439.28 g/mol
Exact Mass438.06
IUPAC Name4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(CC2CCC(Oc3cncc(Br)c3)CC2)cc1C(F)(F)F
InChIInChI=1S/C20H18BrF3N2O/c21-16-9-18(12-26-11-16)27-17-5-2-13(3-6-17)7-14-1-4-15(10-25)19(8-14)20(22,23)24/h1,4,8-9,11-13,17H,2-3,5-7H2
InChIKeyJOZFIPUWRXRVQC-UHFFFAOYSA-N
XLogP5.91
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.28
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-(Piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]benzonitrile
CID 127027039
3-(Benzyloxy)-5-bromopyridine
CID 15389198
4-(5-Ethoxy-3-pyridinyl)-2-fluorobenzonitrile
CID 135293536
2-Fluoro-4-(5-propan-2-yloxy-3-pyridinyl)benzonitrile
CID 135293604
5-([1,1''-Biphenyl]-4-ylmethoxy)-3-fluoropicolinonitrile
CID 118524885
3-([1,1''-Biphenyl]-4-ylmethoxy)-5-fluoropicolinonitrile
CID 118524887
3-Bromo-5-(((2-(1,1-dimethylethyl)-2'-fluoro-5'-(methyloxy)-1,1'-biphenyl-4-yl)methyl)oxy)pyridine
CID 57705843
(5R)-3-(5-bromopyridin-3-yl)oxy-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole
CID 58126002
(5S)-3-(5-bromopyridin-3-yl)oxy-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole
CID 58126150
(5S)-3-(6-bromopyridin-3-yl)oxy-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
CID 58126402
(5R)-3-(6-bromopyridin-3-yl)oxy-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
CID 58126438
3-Bromo-5-((3-fluorobenzyl)oxy)pyridine
CID 64206276

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile (CID 158697753) is 4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(CC2CCC(Oc3cncc(Br)c3)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JOZFIPUWRXRVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF3N2O/c21-16-9-18(12-26-11-16)27-17-5-2-13(3-6-17)7-14-1-4-15(10-25)19(8-14)20(22,23)24/h1,4,8-9,11-13,17H,2-3,5-7H2.
What are the key properties of 4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile?
4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 439.28 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 158697753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).