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

C40H37Br2F7N4O2 — CID 158859490

IUPAC3-bromo-5-fluoropyridine;4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)methyl]-2-(trifluoromethyl)benzonitrile
SMILESFc1cncc(Br)c1.N#Cc1ccc(CC2CCC(O)CC2)cc1C(F)(F)F.N#Cc1ccc(CC2CCC(Oc3cncc(Br)c3)CC2)cc1C(F)(F)F
InChIInChI=1S/C20H18BrF3N2O.C15H16F3NO.C5H3BrFN/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;16-15(17,18)14-8-11(1-4-12(14)9-19)7-10-2-5-13(20)6-3-10;6-4-1-5(7)3-8-2-4/h1,4,8-9,11-13,17H,2-3,5-7H2;1,4,8,10,13,20H,2-3,5-7H2;1-3H
InChIKeyJAMAPJXQPCYAPB-UHFFFAOYSA-N
MW898.56 g/mol
LogP11.57
Rot. Bonds6

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

3-bromo-5-fluoropyridine;4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)methyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 158859490) has the molecular formula C40H37Br2F7N4O2 and a molecular weight of 898.56 g/mol. Its IUPAC name is 3-bromo-5-fluoropyridine;4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)methyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-fluoropyridine;4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)methyl]-2-(trifluoromethyl)benzonitrile
PubChem CID158859490
Molecular FormulaC40H37Br2F7N4O2
Molecular Weight898.56 g/mol
Exact Mass896.12
IUPAC Name3-bromo-5-fluoropyridine;4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)methyl]-2-(trifluoromethyl)benzonitrile
SMILESFc1cncc(Br)c1.N#Cc1ccc(CC2CCC(O)CC2)cc1C(F)(F)F.N#Cc1ccc(CC2CCC(Oc3cncc(Br)c3)CC2)cc1C(F)(F)F
InChIInChI=1S/C20H18BrF3N2O.C15H16F3NO.C5H3BrFN/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;16-15(17,18)14-8-11(1-4-12(14)9-19)7-10-2-5-13(20)6-3-10;6-4-1-5(7)3-8-2-4/h1,4,8-9,11-13,17H,2-3,5-7H2;1,4,8,10,13,20H,2-3,5-7H2;1-3H
InChIKeyJAMAPJXQPCYAPB-UHFFFAOYSA-N
XLogP11.57
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.56
LogP ≤ 511.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-bromo-5-fluoropyridine;4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)methyl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

3-methyl-5-(4-methylcyclohexyl)oxypyridine;4-methyl-2-(trifluoromethyl)benzonitrile;N-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 145126804
4-[[4-[(5-Bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;1-methylpiperazine;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile
CID 161377776
4-[4-[4-[(5-Methyl-3-pyridinyl)oxy]cyclohexyl]butan-2-yl]-2-(trifluoromethyl)benzonitrile
CID 145127001
4-[[4-[(5-Bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile
CID 158697753
2-Fluoro-4-[5-(4-fluorophenyl)-3-pyridinyl]benzonitrile;2-fluoro-4-(5-propan-2-yloxy-3-pyridinyl)benzonitrile
CID 142408431
3-Bromo-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;5-bromopyridin-3-ol;2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene
CID 160525099

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoropyridine;4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)methyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-bromo-5-fluoropyridine;4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)methyl]-2-(trifluoromethyl)benzonitrile (CID 158859490) is 3-bromo-5-fluoropyridine;4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)methyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-bromo-5-fluoropyridine;4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)methyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-bromo-5-fluoropyridine;4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)methyl]-2-(trifluoromethyl)benzonitrile is Fc1cncc(Br)c1.N#Cc1ccc(CC2CCC(O)CC2)cc1C(F)(F)F.N#Cc1ccc(CC2CCC(Oc3cncc(Br)c3)CC2)cc1C(F)(F)F.
What is the InChIKey of 3-bromo-5-fluoropyridine;4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)methyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JAMAPJXQPCYAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF3N2O.C15H16F3NO.C5H3BrFN/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;16-15(17,18)14-8-11(1-4-12(14)9-19)7-10-2-5-13(20)6-3-10;6-4-1-5(7)3-8-2-4/h1,4,8-9,11-13,17H,2-3,5-7H2;1,4,8,10,13,20H,2-3,5-7H2;1-3H.
What are the key properties of 3-bromo-5-fluoropyridine;4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)methyl]-2-(trifluoromethyl)benzonitrile?
3-bromo-5-fluoropyridine;4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)methyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 898.56 g/mol, XLogP of 11.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoropyridine;4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)methyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 158859490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).