[2-(bromomethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone

C14H16BrF2NO2 — CID 80658459

IUPAC[2-(bromomethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
SMILESO=C(c1cccc(OC(F)F)c1)N1CCCCC1CBr
InChIInChI=1S/C14H16BrF2NO2/c15-9-11-5-1-2-7-18(11)13(19)10-4-3-6-12(8-10)20-14(16)17/h3-4,6,8,11,14H,1-2,5,7,9H2
InChIKeyNXTVZMKLDBOYIJ-UHFFFAOYSA-N
MW348.19 g/mol
LogP3.68
Rot. Bonds4

About [2-(bromomethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone

[2-(bromomethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone (PubChem CID 80658459) has the molecular formula C14H16BrF2NO2 and a molecular weight of 348.19 g/mol. Its IUPAC name is [2-(bromomethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[2-(bromomethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
PubChem CID80658459
Molecular FormulaC14H16BrF2NO2
Molecular Weight348.19 g/mol
Exact Mass347.03
IUPAC Name[2-(bromomethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
SMILESO=C(c1cccc(OC(F)F)c1)N1CCCCC1CBr
InChIInChI=1S/C14H16BrF2NO2/c15-9-11-5-1-2-7-18(11)13(19)10-4-3-6-12(8-10)20-14(16)17/h3-4,6,8,11,14H,1-2,5,7,9H2
InChIKeyNXTVZMKLDBOYIJ-UHFFFAOYSA-N
XLogP3.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(bromomethyl)azepan-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 116639325
[2-(aminomethyl)pyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 55241766
3-amino-N-[[1-[3-(difluoromethoxy)benzoyl]piperidin-2-yl]methyl]propanamide
CID 120578293
methyl 1-[3-(difluoromethoxy)benzoyl]piperidine-2-carboxylate
CID 134039327
[3-(difluoromethoxy)phenyl]-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methanone
CID 96574821
[3-(difluoromethoxy)phenyl]-[(2S)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methanone
CID 96574820
[4-(difluoromethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 90649899
[4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 106839146
[2-(aminomethyl)azepan-1-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 116639899
[2-(2-hydroxypropyl)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 79548686
(3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone
CID 114020454
[2-(aminomethyl)piperidin-1-yl]-(3-phenoxyphenyl)methanone;hydrochloride
CID 119467327

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
The IUPAC name of [2-(bromomethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone (CID 80658459) is [2-(bromomethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone.
What is the SMILES notation for [2-(bromomethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
The canonical SMILES for [2-(bromomethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone is O=C(c1cccc(OC(F)F)c1)N1CCCCC1CBr.
What is the InChIKey of [2-(bromomethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
The InChIKey is NXTVZMKLDBOYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2NO2/c15-9-11-5-1-2-7-18(11)13(19)10-4-3-6-12(8-10)20-14(16)17/h3-4,6,8,11,14H,1-2,5,7,9H2.
What are the key properties of [2-(bromomethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
[2-(bromomethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone has a molecular weight of 348.19 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone is sourced from PubChem (CID 80658459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).