2,2-difluoro-1-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]butan-1-one

C12H21F2NO — CID 118444476

IUPAC2,2-difluoro-1-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]butan-1-one
SMILESCCC(F)(F)C(=O)N1CC[C@](C)(C(C)C)C1
InChIInChI=1S/C12H21F2NO/c1-5-12(13,14)10(16)15-7-6-11(4,8-15)9(2)3/h9H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyLNXFAEBGTNVVLH-NSHDSACASA-N
MW233.30 g/mol
LogP2.93
Rot. Bonds3

About 2,2-difluoro-1-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]butan-1-one

2,2-difluoro-1-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]butan-1-one (PubChem CID 118444476) has the molecular formula C12H21F2NO and a molecular weight of 233.30 g/mol. Its IUPAC name is 2,2-difluoro-1-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2,2-difluoro-1-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]butan-1-one
PubChem CID118444476
Molecular FormulaC12H21F2NO
Molecular Weight233.30 g/mol
Exact Mass233.16
IUPAC Name2,2-difluoro-1-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]butan-1-one
SMILESCCC(F)(F)C(=O)N1CC[C@](C)(C(C)C)C1
InChIInChI=1S/C12H21F2NO/c1-5-12(13,14)10(16)15-7-6-11(4,8-15)9(2)3/h9H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyLNXFAEBGTNVVLH-NSHDSACASA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-4,4-difluoro-2-methylbutan-1-one
CID 129348696
5-Methyl-2-(trifluoromethyl)-5-azaspiro[2.4]heptan-4-one
CID 10679320
N-pivaloyl-2-trifluoromethyl-2-methylpyrrolidine
CID 15672690
2,2-Difluoro-4-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 57700536
1-(3,3-Difluoropyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 58116696
1-(4-Tert-butylpiperidin-1-yl)-3,3,3-trifluoropropan-1-one
CID 58395384
N-[(2R)-2-ethyl-3,3-dimethylbutyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 58573107
N-(2-ethyl-3,3-dimethylbutyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 58573548
3-Methyl-1-[2-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
CID 59665239
4-(2,2-Difluoroethyl)-1-ethylpyrrolidin-2-one
CID 67255398
3-(2,2-Difluoroethyl)-1-methylpyrrolidin-2-one
CID 67255971
3-(2,2-Difluoroethyl)-1-ethylpyrrolidin-2-one
CID 67257295

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]butan-1-one?
The IUPAC name of 2,2-difluoro-1-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]butan-1-one (CID 118444476) is 2,2-difluoro-1-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 2,2-difluoro-1-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 2,2-difluoro-1-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]butan-1-one is CCC(F)(F)C(=O)N1CC[C@](C)(C(C)C)C1.
What is the InChIKey of 2,2-difluoro-1-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]butan-1-one?
The InChIKey is LNXFAEBGTNVVLH-NSHDSACASA-N. The full InChI is InChI=1S/C12H21F2NO/c1-5-12(13,14)10(16)15-7-6-11(4,8-15)9(2)3/h9H,5-8H2,1-4H3/t11-/m0/s1.
What are the key properties of 2,2-difluoro-1-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]butan-1-one?
2,2-difluoro-1-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]butan-1-one has a molecular weight of 233.30 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 118444476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).