4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine

C15H20BrF2NO — CID 170312771

IUPAC4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine
SMILESCc1c(Br)cccc1OCCCC1CCNCC1(F)F
InChIInChI=1S/C15H20BrF2NO/c1-11-13(16)5-2-6-14(11)20-9-3-4-12-7-8-19-10-15(12,17)18/h2,5-6,12,19H,3-4,7-10H2,1H3
InChIKeyNNGVILJACMNFNP-UHFFFAOYSA-N
MW348.23 g/mol
LogP4.16
Rot. Bonds5

About 4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine

4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine (PubChem CID 170312771) has the molecular formula C15H20BrF2NO and a molecular weight of 348.23 g/mol. Its IUPAC name is 4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine.

Molecular Properties

Compound Name4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine
PubChem CID170312771
Molecular FormulaC15H20BrF2NO
Molecular Weight348.23 g/mol
Exact Mass347.07
IUPAC Name4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine
SMILESCc1c(Br)cccc1OCCCC1CCNCC1(F)F
InChIInChI=1S/C15H20BrF2NO/c1-11-13(16)5-2-6-14(11)20-9-3-4-12-7-8-19-10-15(12,17)18/h2,5-6,12,19H,3-4,7-10H2,1H3
InChIKeyNNGVILJACMNFNP-UHFFFAOYSA-N
XLogP4.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine?
The IUPAC name of 4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine (CID 170312771) is 4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine.
What is the SMILES notation for 4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine?
The canonical SMILES for 4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine is Cc1c(Br)cccc1OCCCC1CCNCC1(F)F.
What is the InChIKey of 4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine?
The InChIKey is NNGVILJACMNFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF2NO/c1-11-13(16)5-2-6-14(11)20-9-3-4-12-7-8-19-10-15(12,17)18/h2,5-6,12,19H,3-4,7-10H2,1H3.
What are the key properties of 4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine?
4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine has a molecular weight of 348.23 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine is sourced from PubChem (CID 170312771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).