4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol

C12H14Cl2FNO — CID 156723254

IUPAC4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol
SMILESOc1cc(Cl)c(Cl)c(F)c1CC1CCNCC1
InChIInChI=1S/C12H14Cl2FNO/c13-9-6-10(17)8(12(15)11(9)14)5-7-1-3-16-4-2-7/h6-7,16-17H,1-5H2
InChIKeyNLDKFPYKRDIVAZ-UHFFFAOYSA-N
MW278.15 g/mol
LogP3.38
Rot. Bonds2

About 4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol

4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol (PubChem CID 156723254) has the molecular formula C12H14Cl2FNO and a molecular weight of 278.15 g/mol. Its IUPAC name is 4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol.

Molecular Properties

Compound Name4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol
PubChem CID156723254
Molecular FormulaC12H14Cl2FNO
Molecular Weight278.15 g/mol
Exact Mass277.04
IUPAC Name4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol
SMILESOc1cc(Cl)c(Cl)c(F)c1CC1CCNCC1
InChIInChI=1S/C12H14Cl2FNO/c13-9-6-10(17)8(12(15)11(9)14)5-7-1-3-16-4-2-7/h6-7,16-17H,1-5H2
InChIKeyNLDKFPYKRDIVAZ-UHFFFAOYSA-N
XLogP3.38
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 53.38
H-Bond Donors ≤ 52
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 4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol?
The IUPAC name of 4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol (CID 156723254) is 4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol.
What is the SMILES notation for 4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol?
The canonical SMILES for 4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol is Oc1cc(Cl)c(Cl)c(F)c1CC1CCNCC1.
What is the InChIKey of 4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol?
The InChIKey is NLDKFPYKRDIVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2FNO/c13-9-6-10(17)8(12(15)11(9)14)5-7-1-3-16-4-2-7/h6-7,16-17H,1-5H2.
What are the key properties of 4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol?
4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol has a molecular weight of 278.15 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol is sourced from PubChem (CID 156723254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).