(2R)-2-chloro-1-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]butan-1-one

C9H15ClFNO — CID 129499235

IUPAC(2R)-2-chloro-1-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC[C@@H](Cl)C(=O)N1CC[C@H](CF)C1
InChIInChI=1S/C9H15ClFNO/c1-2-8(10)9(13)12-4-3-7(5-11)6-12/h7-8H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyRYWSYAHNFKEBDR-HTQZYQBOSA-N
MW207.68 g/mol
LogP1.82
Rot. Bonds3

About (2R)-2-chloro-1-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]butan-1-one

(2R)-2-chloro-1-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 129499235) has the molecular formula C9H15ClFNO and a molecular weight of 207.68 g/mol. Its IUPAC name is (2R)-2-chloro-1-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-chloro-1-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID129499235
Molecular FormulaC9H15ClFNO
Molecular Weight207.68 g/mol
Exact Mass207.08
IUPAC Name(2R)-2-chloro-1-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC[C@@H](Cl)C(=O)N1CC[C@H](CF)C1
InChIInChI=1S/C9H15ClFNO/c1-2-8(10)9(13)12-4-3-7(5-11)6-12/h7-8H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyRYWSYAHNFKEBDR-HTQZYQBOSA-N
XLogP1.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.68
LogP ≤ 51.82
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

3-Chloro-1-methylpyrrolidin-2-one
CID 20042790
4-(Chloromethyl)-1-methylpyrrolidin-2-one
CID 130407993
2-Chloro-1-(3-ethylpyrrolidin-1-yl)-2-fluoroethanone
CID 167483929
2-Chloro-2-fluoro-1-(3-methylpyrrolidin-1-yl)ethanone
CID 169181312
(3R)-1-[chloro(fluoro)methyl]-3-methylpyrrolidin-2-one
CID 169994653
2-chloro-2-fluoro-1-[(3R)-3-methylpyrrolidin-1-yl]ethanone
CID 170218600
1-[3-(Chloromethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 63395913
1-(3-Chloropyrrolidin-1-yl)-4,4,4-trifluorobutan-1-one
CID 65715251
1-[3-(Chloromethyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 65715456
1-(3-Chloropyrrolidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103310964
N-(2-chloroethyl)-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 107492195
N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 107492265

Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloro-1-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of (2R)-2-chloro-1-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]butan-1-one (CID 129499235) is (2R)-2-chloro-1-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (2R)-2-chloro-1-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (2R)-2-chloro-1-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]butan-1-one is CC[C@@H](Cl)C(=O)N1CC[C@H](CF)C1.
What is the InChIKey of (2R)-2-chloro-1-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is RYWSYAHNFKEBDR-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H15ClFNO/c1-2-8(10)9(13)12-4-3-7(5-11)6-12/h7-8H,2-6H2,1H3/t7-,8-/m1/s1.
What are the key properties of (2R)-2-chloro-1-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]butan-1-one?
(2R)-2-chloro-1-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 207.68 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-chloro-1-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 129499235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).