1-[2-(bromomethyl)-4-fluorophenyl]-4-(methoxymethyl)piperidine

C14H19BrFNO — CID 107083831

IUPAC1-[2-(bromomethyl)-4-fluorophenyl]-4-(methoxymethyl)piperidine
SMILESCOCC1CCN(c2ccc(F)cc2CBr)CC1
InChIInChI=1S/C14H19BrFNO/c1-18-10-11-4-6-17(7-5-11)14-3-2-13(16)8-12(14)9-15/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyRYSCJGYYCKHIDX-UHFFFAOYSA-N
MW316.21 g/mol
LogP3.58
Rot. Bonds4

About 1-[2-(bromomethyl)-4-fluorophenyl]-4-(methoxymethyl)piperidine

1-[2-(bromomethyl)-4-fluorophenyl]-4-(methoxymethyl)piperidine (PubChem CID 107083831) has the molecular formula C14H19BrFNO and a molecular weight of 316.21 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-fluorophenyl]-4-(methoxymethyl)piperidine.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-fluorophenyl]-4-(methoxymethyl)piperidine
PubChem CID107083831
Molecular FormulaC14H19BrFNO
Molecular Weight316.21 g/mol
Exact Mass315.06
IUPAC Name1-[2-(bromomethyl)-4-fluorophenyl]-4-(methoxymethyl)piperidine
SMILESCOCC1CCN(c2ccc(F)cc2CBr)CC1
InChIInChI=1S/C14H19BrFNO/c1-18-10-11-4-6-17(7-5-11)14-3-2-13(16)8-12(14)9-15/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyRYSCJGYYCKHIDX-UHFFFAOYSA-N
XLogP3.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-fluorophenyl]-4-(methoxymethyl)piperidine?
The IUPAC name of 1-[2-(bromomethyl)-4-fluorophenyl]-4-(methoxymethyl)piperidine (CID 107083831) is 1-[2-(bromomethyl)-4-fluorophenyl]-4-(methoxymethyl)piperidine.
What is the SMILES notation for 1-[2-(bromomethyl)-4-fluorophenyl]-4-(methoxymethyl)piperidine?
The canonical SMILES for 1-[2-(bromomethyl)-4-fluorophenyl]-4-(methoxymethyl)piperidine is COCC1CCN(c2ccc(F)cc2CBr)CC1.
What is the InChIKey of 1-[2-(bromomethyl)-4-fluorophenyl]-4-(methoxymethyl)piperidine?
The InChIKey is RYSCJGYYCKHIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO/c1-18-10-11-4-6-17(7-5-11)14-3-2-13(16)8-12(14)9-15/h2-3,8,11H,4-7,9-10H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-4-fluorophenyl]-4-(methoxymethyl)piperidine?
1-[2-(bromomethyl)-4-fluorophenyl]-4-(methoxymethyl)piperidine has a molecular weight of 316.21 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-fluorophenyl]-4-(methoxymethyl)piperidine is sourced from PubChem (CID 107083831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).