4-[(3-bromo-2,6-difluoro-5-methylphenyl)methyl]piperidine

C13H16BrF2N — CID 117489284

IUPAC4-[(3-bromo-2,6-difluoro-5-methylphenyl)methyl]piperidine
SMILESCc1cc(Br)c(F)c(CC2CCNCC2)c1F
InChIInChI=1S/C13H16BrF2N/c1-8-6-11(14)13(16)10(12(8)15)7-9-2-4-17-5-3-9/h6,9,17H,2-5,7H2,1H3
InChIKeyBCIQPBIVLRASSV-UHFFFAOYSA-N
MW304.18 g/mol
LogP3.58
Rot. Bonds2

About 4-[(3-bromo-2,6-difluoro-5-methylphenyl)methyl]piperidine

4-[(3-bromo-2,6-difluoro-5-methylphenyl)methyl]piperidine (PubChem CID 117489284) has the molecular formula C13H16BrF2N and a molecular weight of 304.18 g/mol. Its IUPAC name is 4-[(3-bromo-2,6-difluoro-5-methylphenyl)methyl]piperidine.

Molecular Properties

Compound Name4-[(3-bromo-2,6-difluoro-5-methylphenyl)methyl]piperidine
PubChem CID117489284
Molecular FormulaC13H16BrF2N
Molecular Weight304.18 g/mol
Exact Mass303.04
IUPAC Name4-[(3-bromo-2,6-difluoro-5-methylphenyl)methyl]piperidine
SMILESCc1cc(Br)c(F)c(CC2CCNCC2)c1F
InChIInChI=1S/C13H16BrF2N/c1-8-6-11(14)13(16)10(12(8)15)7-9-2-4-17-5-3-9/h6,9,17H,2-5,7H2,1H3
InChIKeyBCIQPBIVLRASSV-UHFFFAOYSA-N
XLogP3.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(6-bromo-2-fluoro-3-methylphenyl)methyl]piperidine
CID 84813696
3-[(3-bromo-4-fluoro-5-methylphenyl)methyl]pyrrolidine
CID 84809637
6-bromo-3,4-difluoro-2-(piperidin-4-ylmethyl)phenol
CID 117491239
4-[(2,6-difluoro-3-methylphenyl)methyl]piperidine
CID 82823243
4-[(3-bromo-4-fluoro-5-propan-2-ylphenyl)methyl]piperidine
CID 117499962
3-fluoro-4-methyl-2-(piperidin-4-ylmethyl)phenol
CID 84789130
4-bromo-6-fluoro-3-methyl-2-(piperidin-4-ylmethyl)phenol
CID 117486676
4-fluoro-3-methyl-5-(piperidin-4-ylmethyl)phenol
CID 117320386
4-bromo-3-methyl-2-(piperidin-4-ylmethyl)phenol
CID 84812931
4-[(6-bromo-3-chloro-2-fluorophenyl)methyl]piperidine
CID 117491842
2,4,5-trifluoro-3-(piperidin-4-ylmethyl)phenol
CID 117364513
4-[(3-chloro-2,5,6-trifluorophenyl)methyl]piperidine
CID 117414030

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2,6-difluoro-5-methylphenyl)methyl]piperidine?
The IUPAC name of 4-[(3-bromo-2,6-difluoro-5-methylphenyl)methyl]piperidine (CID 117489284) is 4-[(3-bromo-2,6-difluoro-5-methylphenyl)methyl]piperidine.
What is the SMILES notation for 4-[(3-bromo-2,6-difluoro-5-methylphenyl)methyl]piperidine?
The canonical SMILES for 4-[(3-bromo-2,6-difluoro-5-methylphenyl)methyl]piperidine is Cc1cc(Br)c(F)c(CC2CCNCC2)c1F.
What is the InChIKey of 4-[(3-bromo-2,6-difluoro-5-methylphenyl)methyl]piperidine?
The InChIKey is BCIQPBIVLRASSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2N/c1-8-6-11(14)13(16)10(12(8)15)7-9-2-4-17-5-3-9/h6,9,17H,2-5,7H2,1H3.
What are the key properties of 4-[(3-bromo-2,6-difluoro-5-methylphenyl)methyl]piperidine?
4-[(3-bromo-2,6-difluoro-5-methylphenyl)methyl]piperidine has a molecular weight of 304.18 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2,6-difluoro-5-methylphenyl)methyl]piperidine is sourced from PubChem (CID 117489284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).