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

C12H14BrClFNO — CID 106761485

IUPAC3-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-3-ol
SMILESCN1CCCC(O)(c2ccc(Br)c(Cl)c2F)C1
InChIInChI=1S/C12H14BrClFNO/c1-16-6-2-5-12(17,7-16)8-3-4-9(13)10(14)11(8)15/h3-4,17H,2,5-7H2,1H3
InChIKeyRQIYQBAITHCPOC-UHFFFAOYSA-N
MW322.61 g/mol
LogP3.15
Rot. Bonds1

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

3-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-3-ol (PubChem CID 106761485) has the molecular formula C12H14BrClFNO and a molecular weight of 322.61 g/mol. Its IUPAC name is 3-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-3-ol.

Molecular Properties

Compound Name3-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-3-ol
PubChem CID106761485
Molecular FormulaC12H14BrClFNO
Molecular Weight322.61 g/mol
Exact Mass320.99
IUPAC Name3-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-3-ol
SMILESCN1CCCC(O)(c2ccc(Br)c(Cl)c2F)C1
InChIInChI=1S/C12H14BrClFNO/c1-16-6-2-5-12(17,7-16)8-3-4-9(13)10(14)11(8)15/h3-4,17H,2,5-7H2,1H3
InChIKeyRQIYQBAITHCPOC-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 3-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-3-ol?
The IUPAC name of 3-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-3-ol (CID 106761485) is 3-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-3-ol.
What is the SMILES notation for 3-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-3-ol?
The canonical SMILES for 3-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-3-ol is CN1CCCC(O)(c2ccc(Br)c(Cl)c2F)C1.
What is the InChIKey of 3-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-3-ol?
The InChIKey is RQIYQBAITHCPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO/c1-16-6-2-5-12(17,7-16)8-3-4-9(13)10(14)11(8)15/h3-4,17H,2,5-7H2,1H3.
What are the key properties of 3-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-3-ol?
3-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-3-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 3-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-3-ol is sourced from PubChem (CID 106761485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).