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

C13H15BrFNO2 — CID 107677764

IUPAC[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone
SMILESCC1CCN(C(=O)c2ccc(O)cc2F)C1CBr
InChIInChI=1S/C13H15BrFNO2/c1-8-4-5-16(12(8)7-14)13(18)10-3-2-9(17)6-11(10)15/h2-3,6,8,12,17H,4-5,7H2,1H3
InChIKeyFEHGKPAVLKNEAF-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.78
Rot. Bonds2

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

[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone (PubChem CID 107677764) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone
PubChem CID107677764
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone
SMILESCC1CCN(C(=O)c2ccc(O)cc2F)C1CBr
InChIInChI=1S/C13H15BrFNO2/c1-8-4-5-16(12(8)7-14)13(18)10-3-2-9(17)6-11(10)15/h2-3,6,8,12,17H,4-5,7H2,1H3
InChIKeyFEHGKPAVLKNEAF-UHFFFAOYSA-N
XLogP2.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone
CID 114025288
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
CID 107333631
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone
CID 102788284
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 102787656
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 102787648
[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 102885409
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 102788437
(4-bromo-2-hydroxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102737810
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123569
(2-fluoro-4-hydroxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 86819333
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 102788335
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 102788270

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone?
The IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone (CID 107677764) is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone is CC1CCN(C(=O)c2ccc(O)cc2F)C1CBr.
What is the InChIKey of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone?
The InChIKey is FEHGKPAVLKNEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-8-4-5-16(12(8)7-14)13(18)10-3-2-9(17)6-11(10)15/h2-3,6,8,12,17H,4-5,7H2,1H3.
What are the key properties of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone?
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone has a molecular weight of 316.17 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone is sourced from PubChem (CID 107677764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).