2-chloro-2-fluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C7H11ClFNO2 — CID 166427885

IUPAC2-chloro-2-fluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(C(F)Cl)N1CCC[C@H]1CO
InChIInChI=1S/C7H11ClFNO2/c8-6(9)7(12)10-3-1-2-5(10)4-11/h5-6,11H,1-4H2/t5-,6?/m0/s1
InChIKeyXXIJNSCHSSHGML-ZBHICJROSA-N
MW195.62 g/mol
LogP0.50
Rot. Bonds2

About 2-chloro-2-fluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-chloro-2-fluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 166427885) has the molecular formula C7H11ClFNO2 and a molecular weight of 195.62 g/mol. Its IUPAC name is 2-chloro-2-fluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-2-fluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID166427885
Molecular FormulaC7H11ClFNO2
Molecular Weight195.62 g/mol
Exact Mass195.05
IUPAC Name2-chloro-2-fluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(C(F)Cl)N1CCC[C@H]1CO
InChIInChI=1S/C7H11ClFNO2/c8-6(9)7(12)10-3-1-2-5(10)4-11/h5-6,11H,1-4H2/t5-,6?/m0/s1
InChIKeyXXIJNSCHSSHGML-ZBHICJROSA-N
XLogP0.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.62
LogP ≤ 50.50
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

2,2-diamino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 126732263
(2R)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 79013261
(2R,3R)-2,3,4-trihydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 70927936
2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 68920514
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpentan-1-one
CID 79029056
3-amino-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanamide
CID 107218030
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 107217986
(2R)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 45084222
2-ethyl-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one
CID 43429060
(2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 15852898
N-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 66261585
2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 61409806

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-fluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-chloro-2-fluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 166427885) is 2-chloro-2-fluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-2-fluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-2-fluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is O=C(C(F)Cl)N1CCC[C@H]1CO.
What is the InChIKey of 2-chloro-2-fluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is XXIJNSCHSSHGML-ZBHICJROSA-N. The full InChI is InChI=1S/C7H11ClFNO2/c8-6(9)7(12)10-3-1-2-5(10)4-11/h5-6,11H,1-4H2/t5-,6?/m0/s1.
What are the key properties of 2-chloro-2-fluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-chloro-2-fluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 195.62 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-fluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 166427885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).