[3-(bromomethyl)piperidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

C13H11BrF5NO — CID 80659023

IUPAC[3-(bromomethyl)piperidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1c(F)c(F)c(F)c(F)c1F)N1CCCC(CBr)C1
InChIInChI=1S/C13H11BrF5NO/c14-4-6-2-1-3-20(5-6)13(21)7-8(15)10(17)12(19)11(18)9(7)16/h6H,1-5H2
InChIKeyMDCZLPLJNLGDTH-UHFFFAOYSA-N
MW372.13 g/mol
LogP3.63
Rot. Bonds2

About [3-(bromomethyl)piperidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

[3-(bromomethyl)piperidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (PubChem CID 80659023) has the molecular formula C13H11BrF5NO and a molecular weight of 372.13 g/mol. Its IUPAC name is [3-(bromomethyl)piperidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)piperidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
PubChem CID80659023
Molecular FormulaC13H11BrF5NO
Molecular Weight372.13 g/mol
Exact Mass370.99
IUPAC Name[3-(bromomethyl)piperidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1c(F)c(F)c(F)c(F)c1F)N1CCCC(CBr)C1
InChIInChI=1S/C13H11BrF5NO/c14-4-6-2-1-3-20(5-6)13(21)7-8(15)10(17)12(19)11(18)9(7)16/h6H,1-5H2
InChIKeyMDCZLPLJNLGDTH-UHFFFAOYSA-N
XLogP3.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.13
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone
CID 107956609
[3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81479115
3-(bromomethyl)piperidine-1-carboxylic acid
CID 57165302
[3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80661392
[3-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 80660398
[3-(methylamino)piperidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 62536372
(4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone
CID 80668874
[3-(bromomethyl)piperidin-1-yl]-pyridazin-4-ylmethanone
CID 104672520
[3-(bromomethyl)piperidin-1-yl]-(3-bromo-2-pyridinyl)methanone
CID 107526191
(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylmethanone
CID 2169089
[3-(bromomethyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 80660201
[3-(bromomethyl)piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 80660500

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (CID 80659023) is [3-(bromomethyl)piperidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.
What is the SMILES notation for [3-(bromomethyl)piperidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The canonical SMILES for [3-(bromomethyl)piperidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is O=C(c1c(F)c(F)c(F)c(F)c1F)N1CCCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)piperidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The InChIKey is MDCZLPLJNLGDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF5NO/c14-4-6-2-1-3-20(5-6)13(21)7-8(15)10(17)12(19)11(18)9(7)16/h6H,1-5H2.
What are the key properties of [3-(bromomethyl)piperidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
[3-(bromomethyl)piperidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone has a molecular weight of 372.13 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)piperidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is sourced from PubChem (CID 80659023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).