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

C12H13ClFNO2 — CID 107016719

IUPAC[2-(chloromethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
SMILESO=C(c1c(O)cccc1F)N1CCCC1CCl
InChIInChI=1S/C12H13ClFNO2/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
InChIKeyRSDAEVDYHJIGAU-UHFFFAOYSA-N
MW257.69 g/mol
LogP2.37
Rot. Bonds2

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

[2-(chloromethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone (PubChem CID 107016719) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is [2-(chloromethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
PubChem CID107016719
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name[2-(chloromethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
SMILESO=C(c1c(O)cccc1F)N1CCCC1CCl
InChIInChI=1S/C12H13ClFNO2/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
InChIKeyRSDAEVDYHJIGAU-UHFFFAOYSA-N
XLogP2.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.37
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-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107016765
[2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691011
(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-bromo-6-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104939562
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 55187621
(2-chloro-6-fluorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866905
[2-(chloromethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63394259
[2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830458
[2-(chloromethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 79757723
[(2R)-2-(1,5-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 99630098
[2-(1-aminoethyl)piperidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107015847

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone?
The IUPAC name of [2-(chloromethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone (CID 107016719) is [2-(chloromethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone?
The canonical SMILES for [2-(chloromethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone is O=C(c1c(O)cccc1F)N1CCCC1CCl.
What is the InChIKey of [2-(chloromethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone?
The InChIKey is RSDAEVDYHJIGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/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-(chloromethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone?
[2-(chloromethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone has a molecular weight of 257.69 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone is sourced from PubChem (CID 107016719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).