3-bromo-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]pyridine

C18H17BrF3NO — CID 139432882

IUPAC3-bromo-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]pyridine
SMILESFc1ccc(F)c(C2CCC(OCc3ncccc3Br)CC2)c1F
InChIInChI=1S/C18H17BrF3NO/c19-13-2-1-9-23-16(13)10-24-12-5-3-11(4-6-12)17-14(20)7-8-15(21)18(17)22/h1-2,7-9,11-12H,3-6,10H2
InChIKeyLJONCUCIVTZOLH-UHFFFAOYSA-N
MW400.24 g/mol
LogP5.50
Rot. Bonds4

About 3-bromo-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]pyridine

3-bromo-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]pyridine (PubChem CID 139432882) has the molecular formula C18H17BrF3NO and a molecular weight of 400.24 g/mol. Its IUPAC name is 3-bromo-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]pyridine.

Molecular Properties

Compound Name3-bromo-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]pyridine
PubChem CID139432882
Molecular FormulaC18H17BrF3NO
Molecular Weight400.24 g/mol
Exact Mass399.04
IUPAC Name3-bromo-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]pyridine
SMILESFc1ccc(F)c(C2CCC(OCc3ncccc3Br)CC2)c1F
InChIInChI=1S/C18H17BrF3NO/c19-13-2-1-9-23-16(13)10-24-12-5-3-11(4-6-12)17-14(20)7-8-15(21)18(17)22/h1-2,7-9,11-12H,3-6,10H2
InChIKeyLJONCUCIVTZOLH-UHFFFAOYSA-N
XLogP5.50
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.24
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]pyridine?
The IUPAC name of 3-bromo-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]pyridine (CID 139432882) is 3-bromo-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]pyridine.
What is the SMILES notation for 3-bromo-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]pyridine?
The canonical SMILES for 3-bromo-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]pyridine is Fc1ccc(F)c(C2CCC(OCc3ncccc3Br)CC2)c1F.
What is the InChIKey of 3-bromo-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]pyridine?
The InChIKey is LJONCUCIVTZOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3NO/c19-13-2-1-9-23-16(13)10-24-12-5-3-11(4-6-12)17-14(20)7-8-15(21)18(17)22/h1-2,7-9,11-12H,3-6,10H2.
What are the key properties of 3-bromo-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]pyridine?
3-bromo-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]pyridine has a molecular weight of 400.24 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]pyridine is sourced from PubChem (CID 139432882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).