[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone

C14H17BrFNO2 — CID 102788437

IUPAC[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(C)C2CBr)ccc1F
InChIInChI=1S/C14H17BrFNO2/c1-9-5-6-17(12(9)8-15)14(18)10-3-4-11(16)13(7-10)19-2/h3-4,7,9,12H,5-6,8H2,1-2H3
InChIKeyZNBDKXUULDBCSQ-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.08
Rot. Bonds3

About [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone

[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone (PubChem CID 102788437) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
PubChem CID102788437
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(C)C2CBr)ccc1F
InChIInChI=1S/C14H17BrFNO2/c1-9-5-6-17(12(9)8-15)14(18)10-3-4-11(16)13(7-10)19-2/h3-4,7,9,12H,5-6,8H2,1-2H3
InChIKeyZNBDKXUULDBCSQ-UHFFFAOYSA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.08
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)-3-methylpyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 102787808
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone
CID 102787642
(4-amino-2-methylpiperidin-1-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 115312129
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone
CID 102787971
[4-(2-bromoethoxy)piperidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 82689439
(4-fluoro-3-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82756256
(2R)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 81283582
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
CID 102787927
(4-fluoro-3-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 81002014
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 102937884
(4-fluoro-3-methoxyphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 81284120
(2-fluoro-6-methoxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102784891

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone?
The IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone (CID 102788437) is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone is COc1cc(C(=O)N2CCC(C)C2CBr)ccc1F.
What is the InChIKey of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone?
The InChIKey is ZNBDKXUULDBCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c1-9-5-6-17(12(9)8-15)14(18)10-3-4-11(16)13(7-10)19-2/h3-4,7,9,12H,5-6,8H2,1-2H3.
What are the key properties of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone?
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone has a molecular weight of 330.20 g/mol, XLogP of 3.08, 3 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]-(4-fluoro-3-methoxyphenyl)methanone is sourced from PubChem (CID 102788437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).