1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone

C13H15ClFNO — CID 55187621

IUPAC1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
SMILESO=C(Cc1ccccc1F)N1CCCC1CCl
InChIInChI=1S/C13H15ClFNO/c14-9-11-5-3-7-16(11)13(17)8-10-4-1-2-6-12(10)15/h1-2,4,6,11H,3,5,7-9H2
InChIKeyDPNUENXYMHANQR-UHFFFAOYSA-N
MW255.72 g/mol
LogP2.60
Rot. Bonds3

About 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone

1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 55187621) has the molecular formula C13H15ClFNO and a molecular weight of 255.72 g/mol. Its IUPAC name is 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
PubChem CID55187621
Molecular FormulaC13H15ClFNO
Molecular Weight255.72 g/mol
Exact Mass255.08
IUPAC Name1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
SMILESO=C(Cc1ccccc1F)N1CCCC1CCl
InChIInChI=1S/C13H15ClFNO/c14-9-11-5-3-7-16(11)13(17)8-10-4-1-2-6-12(10)15/h1-2,4,6,11H,3,5,7-9H2
InChIKeyDPNUENXYMHANQR-UHFFFAOYSA-N
XLogP2.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethylpyrrolidin-1-yl)-2-(2-fluorophenyl)ethanone
CID 110671110
2-(2-fluorophenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 127119816
1-[3-(chloromethyl)piperidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 63393016
1-[2-(chloromethyl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 63395198
[2-(chloromethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107016719
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 55187813
2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone
CID 55186103
2-(2-fluorophenyl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95569592
1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone
CID 116639127
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 80678246
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 63394541
1-[2-(bromomethyl)azepan-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 116639495

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone (CID 55187621) is 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone is O=C(Cc1ccccc1F)N1CCCC1CCl.
What is the InChIKey of 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is DPNUENXYMHANQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO/c14-9-11-5-3-7-16(11)13(17)8-10-4-1-2-6-12(10)15/h1-2,4,6,11H,3,5,7-9H2.
What are the key properties of 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone?
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 255.72 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 55187621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).