(2R)-2-chloro-1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one

C8H12ClF2NO — CID 129497185

IUPAC(2R)-2-chloro-1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H](Cl)C(=O)N1CC[C@H](C(F)F)C1
InChIInChI=1S/C8H12ClF2NO/c1-5(9)8(13)12-3-2-6(4-12)7(10)11/h5-7H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyLZHALXYDMUCXHH-RITPCOANSA-N
MW211.64 g/mol
LogP1.73
Rot. Bonds2

About (2R)-2-chloro-1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one

(2R)-2-chloro-1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 129497185) has the molecular formula C8H12ClF2NO and a molecular weight of 211.64 g/mol. Its IUPAC name is (2R)-2-chloro-1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-chloro-1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID129497185
Molecular FormulaC8H12ClF2NO
Molecular Weight211.64 g/mol
Exact Mass211.06
IUPAC Name(2R)-2-chloro-1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H](Cl)C(=O)N1CC[C@H](C(F)F)C1
InChIInChI=1S/C8H12ClF2NO/c1-5(9)8(13)12-3-2-6(4-12)7(10)11/h5-7H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyLZHALXYDMUCXHH-RITPCOANSA-N
XLogP1.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.64
LogP ≤ 51.73
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

(2R)-2-chloro-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]propan-1-one
CID 129497963
(2S)-2-chloro-1-[(3R)-3-(difluoromethyl)piperidin-1-yl]propan-1-one
CID 129497960
2-chloro-1-[3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one
CID 121201142
(2R)-2-chloro-1-[4-[(1R)-1-hydroxyethyl]piperidin-1-yl]propan-1-one
CID 129410243
2-chloro-1-(4-fluoropiperidin-1-yl)propan-1-one
CID 121200830
2-chloro-1-[3-(fluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 121200995
2-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
CID 90077533
(2S)-2-amino-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]propan-1-one
CID 129499730
2-amino-1-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
CID 115734771
(2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 7063314
(2S)-1-[(3aS,7aR)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-chloropropan-1-one
CID 129498671
1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-chloropropan-1-one
CID 121202079

Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloro-1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-chloro-1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one (CID 129497185) is (2R)-2-chloro-1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-chloro-1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-chloro-1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one is C[C@@H](Cl)C(=O)N1CC[C@H](C(F)F)C1.
What is the InChIKey of (2R)-2-chloro-1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is LZHALXYDMUCXHH-RITPCOANSA-N. The full InChI is InChI=1S/C8H12ClF2NO/c1-5(9)8(13)12-3-2-6(4-12)7(10)11/h5-7H,2-4H2,1H3/t5-,6+/m1/s1.
What are the key properties of (2R)-2-chloro-1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one?
(2R)-2-chloro-1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 211.64 g/mol, XLogP of 1.73, 2 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-(difluoromethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129497185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).