3-bromo-2-[(4-phenylcyclohexyl)oxymethyl]pyridine

C18H20BrNO — CID 140802397

IUPAC3-bromo-2-[(4-phenylcyclohexyl)oxymethyl]pyridine
SMILESBrc1cccnc1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C18H20BrNO/c19-17-7-4-12-20-18(17)13-21-16-10-8-15(9-11-16)14-5-2-1-3-6-14/h1-7,12,15-16H,8-11,13H2
InChIKeyUTBJVDUJXZJTCQ-UHFFFAOYSA-N
MW346.27 g/mol
LogP5.09
Rot. Bonds4

About 3-bromo-2-[(4-phenylcyclohexyl)oxymethyl]pyridine

3-bromo-2-[(4-phenylcyclohexyl)oxymethyl]pyridine (PubChem CID 140802397) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is 3-bromo-2-[(4-phenylcyclohexyl)oxymethyl]pyridine.

Molecular Properties

Compound Name3-bromo-2-[(4-phenylcyclohexyl)oxymethyl]pyridine
PubChem CID140802397
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name3-bromo-2-[(4-phenylcyclohexyl)oxymethyl]pyridine
SMILESBrc1cccnc1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C18H20BrNO/c19-17-7-4-12-20-18(17)13-21-16-10-8-15(9-11-16)14-5-2-1-3-6-14/h1-7,12,15-16H,8-11,13H2
InChIKeyUTBJVDUJXZJTCQ-UHFFFAOYSA-N
XLogP5.09
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.27
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(4-phenylcyclohexyl)oxymethyl]pyridine?
The IUPAC name of 3-bromo-2-[(4-phenylcyclohexyl)oxymethyl]pyridine (CID 140802397) is 3-bromo-2-[(4-phenylcyclohexyl)oxymethyl]pyridine.
What is the SMILES notation for 3-bromo-2-[(4-phenylcyclohexyl)oxymethyl]pyridine?
The canonical SMILES for 3-bromo-2-[(4-phenylcyclohexyl)oxymethyl]pyridine is Brc1cccnc1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of 3-bromo-2-[(4-phenylcyclohexyl)oxymethyl]pyridine?
The InChIKey is UTBJVDUJXZJTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c19-17-7-4-12-20-18(17)13-21-16-10-8-15(9-11-16)14-5-2-1-3-6-14/h1-7,12,15-16H,8-11,13H2.
What are the key properties of 3-bromo-2-[(4-phenylcyclohexyl)oxymethyl]pyridine?
3-bromo-2-[(4-phenylcyclohexyl)oxymethyl]pyridine has a molecular weight of 346.27 g/mol, XLogP of 5.09, 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-phenylcyclohexyl)oxymethyl]pyridine is sourced from PubChem (CID 140802397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).