4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-4-ol

C12H14BrClFNO — CID 106761250

IUPAC4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-4-ol
SMILESCN1CCC(O)(c2ccc(Br)c(Cl)c2F)CC1
InChIInChI=1S/C12H14BrClFNO/c1-16-6-4-12(17,5-7-16)8-2-3-9(13)10(14)11(8)15/h2-3,17H,4-7H2,1H3
InChIKeyMCBKAWHEJCMBCF-UHFFFAOYSA-N
MW322.61 g/mol
LogP3.15
Rot. Bonds1

About 4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-4-ol

4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-4-ol (PubChem CID 106761250) has the molecular formula C12H14BrClFNO and a molecular weight of 322.61 g/mol. Its IUPAC name is 4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-4-ol.

Molecular Properties

Compound Name4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-4-ol
PubChem CID106761250
Molecular FormulaC12H14BrClFNO
Molecular Weight322.61 g/mol
Exact Mass320.99
IUPAC Name4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-4-ol
SMILESCN1CCC(O)(c2ccc(Br)c(Cl)c2F)CC1
InChIInChI=1S/C12H14BrClFNO/c1-16-6-4-12(17,5-7-16)8-2-3-9(13)10(14)11(8)15/h2-3,17H,4-7H2,1H3
InChIKeyMCBKAWHEJCMBCF-UHFFFAOYSA-N
XLogP3.15
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.61
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-4-ol?
The IUPAC name of 4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-4-ol (CID 106761250) is 4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-4-ol.
What is the SMILES notation for 4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-4-ol?
The canonical SMILES for 4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-4-ol is CN1CCC(O)(c2ccc(Br)c(Cl)c2F)CC1.
What is the InChIKey of 4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-4-ol?
The InChIKey is MCBKAWHEJCMBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO/c1-16-6-4-12(17,5-7-16)8-2-3-9(13)10(14)11(8)15/h2-3,17H,4-7H2,1H3.
What are the key properties of 4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-4-ol?
4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-4-ol has a molecular weight of 322.61 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-4-ol is sourced from PubChem (CID 106761250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).