[2-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone

C12H13BrFNO2 — CID 107016765

IUPAC[2-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
SMILESO=C(c1c(O)cccc1F)N1CCCC1CBr
InChIInChI=1S/C12H13BrFNO2/c13-7-8-3-2-6-15(8)12(17)11-9(14)4-1-5-10(11)16/h1,4-5,8,16H,2-3,6-7H2
InChIKeyXSZSQFBUKZRTDS-UHFFFAOYSA-N
MW302.14 g/mol
LogP2.53
Rot. Bonds2

About [2-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone

[2-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone (PubChem CID 107016765) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is [2-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
PubChem CID107016765
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name[2-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
SMILESO=C(c1c(O)cccc1F)N1CCCC1CBr
InChIInChI=1S/C12H13BrFNO2/c13-7-8-3-2-6-15(8)12(17)11-9(14)4-1-5-10(11)16/h1,4-5,8,16H,2-3,6-7H2
InChIKeyXSZSQFBUKZRTDS-UHFFFAOYSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.53
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-(chloromethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107016719
(2-bromo-6-fluorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 114561150
[3-(bromomethyl)morpholin-4-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107017010
(2-fluoro-6-hydroxyphenyl)-(2-propylpiperidin-1-yl)methanone
CID 104918435
1-[1-(2-fluoro-6-hydroxybenzoyl)piperidin-2-yl]propan-2-one
CID 107014982
[2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone
CID 80661009
(2-bromo-6-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104939562
[2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 74554951
2-[1-(2-bromo-6-fluorobenzoyl)piperidin-2-yl]acetic acid
CID 114558491
[2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691011
(2-chloro-6-fluorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866905
[2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 80659371

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone?
The IUPAC name of [2-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone (CID 107016765) is [2-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone is O=C(c1c(O)cccc1F)N1CCCC1CBr.
What is the InChIKey of [2-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone?
The InChIKey is XSZSQFBUKZRTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c13-7-8-3-2-6-15(8)12(17)11-9(14)4-1-5-10(11)16/h1,4-5,8,16H,2-3,6-7H2.
What are the key properties of [2-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone?
[2-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone has a molecular weight of 302.14 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone is sourced from PubChem (CID 107016765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).