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

C14H16BrF2NO2 — CID 102788270

IUPAC[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
SMILESCC1CCN(C(=O)c2ccccc2OC(F)F)C1CBr
InChIInChI=1S/C14H16BrF2NO2/c1-9-6-7-18(11(9)8-15)13(19)10-4-2-3-5-12(10)20-14(16)17/h2-5,9,11,14H,6-8H2,1H3
InChIKeyNXQHJHLOBCREBM-UHFFFAOYSA-N
MW348.19 g/mol
LogP3.53
Rot. Bonds4

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

[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone (PubChem CID 102788270) has the molecular formula C14H16BrF2NO2 and a molecular weight of 348.19 g/mol. Its IUPAC name is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
PubChem CID102788270
Molecular FormulaC14H16BrF2NO2
Molecular Weight348.19 g/mol
Exact Mass347.03
IUPAC Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
SMILESCC1CCN(C(=O)c2ccccc2OC(F)F)C1CBr
InChIInChI=1S/C14H16BrF2NO2/c1-9-6-7-18(11(9)8-15)13(19)10-4-2-3-5-12(10)20-14(16)17/h2-5,9,11,14H,6-8H2,1H3
InChIKeyNXQHJHLOBCREBM-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(difluoromethoxy)phenyl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 55675936
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 102788335
[2-(difluoromethoxy)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 43391804
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
CID 102787927
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone
CID 102788284
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 102787648
[2-(difluoromethoxy)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029867
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone
CID 107677764
1-[2-(difluoromethoxy)benzoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 86997540
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
CID 107333631
[2-(difluoromethoxy)phenyl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone
CID 70741469
[1-[2-(difluoromethoxy)benzoyl]pyrrolidin-2-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 138995269

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone?
The IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone (CID 102788270) is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone.
What is the SMILES notation for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone?
The canonical SMILES for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone is CC1CCN(C(=O)c2ccccc2OC(F)F)C1CBr.
What is the InChIKey of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone?
The InChIKey is NXQHJHLOBCREBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2NO2/c1-9-6-7-18(11(9)8-15)13(19)10-4-2-3-5-12(10)20-14(16)17/h2-5,9,11,14H,6-8H2,1H3.
What are the key properties of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone?
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone has a molecular weight of 348.19 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone is sourced from PubChem (CID 102788270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).