3,3-difluoro-1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butan-1-one

C15H18F3NO — CID 124740019

IUPAC3,3-difluoro-1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butan-1-one
SMILESC[C@@H]1CCN(C(=O)CC(C)(F)F)[C@H]1c1cccc(F)c1
InChIInChI=1S/C15H18F3NO/c1-10-6-7-19(13(20)9-15(2,17)18)14(10)11-4-3-5-12(16)8-11/h3-5,8,10,14H,6-7,9H2,1-2H3/t10-,14-/m1/s1
InChIKeyUGCYNSTZVGPEPQ-QMTHXVAHSA-N
MW285.31 g/mol
LogP3.78
Rot. Bonds3

About 3,3-difluoro-1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butan-1-one

3,3-difluoro-1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butan-1-one (PubChem CID 124740019) has the molecular formula C15H18F3NO and a molecular weight of 285.31 g/mol. Its IUPAC name is 3,3-difluoro-1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-difluoro-1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butan-1-one
PubChem CID124740019
Molecular FormulaC15H18F3NO
Molecular Weight285.31 g/mol
Exact Mass285.13
IUPAC Name3,3-difluoro-1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butan-1-one
SMILESC[C@@H]1CCN(C(=O)CC(C)(F)F)[C@H]1c1cccc(F)c1
InChIInChI=1S/C15H18F3NO/c1-10-6-7-19(13(20)9-15(2,17)18)14(10)11-4-3-5-12(16)8-11/h3-5,8,10,14H,6-7,9H2,1-2H3/t10-,14-/m1/s1
InChIKeyUGCYNSTZVGPEPQ-QMTHXVAHSA-N
XLogP3.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,3-difluoro-1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butan-1-one with MolForge

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Related Compounds

tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 66684612
2-(cyclopropylmethylamino)-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]ethanone;hydrochloride
CID 119808005
7-amino-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]heptan-1-one;hydrochloride
CID 119807985
1-[2-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 97023664
1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119808014
1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 124886786
1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119808004
3-[(2S,3S)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]propanoic acid
CID 124694167
(5-amino-2-methylphenyl)-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone;hydrochloride
CID 120636748
[2-(aminomethyl)-1,3-thiazol-4-yl]-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone
CID 124689082
[2-(aminomethyl)-1,3-thiazol-4-yl]-[(2R,3S)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone
CID 124693173
4-[(2S,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butanoic acid
CID 124608405

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3,3-difluoro-1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butan-1-one (CID 124740019) is 3,3-difluoro-1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-difluoro-1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3,3-difluoro-1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butan-1-one is C[C@@H]1CCN(C(=O)CC(C)(F)F)[C@H]1c1cccc(F)c1.
What is the InChIKey of 3,3-difluoro-1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butan-1-one?
The InChIKey is UGCYNSTZVGPEPQ-QMTHXVAHSA-N. The full InChI is InChI=1S/C15H18F3NO/c1-10-6-7-19(13(20)9-15(2,17)18)14(10)11-4-3-5-12(16)8-11/h3-5,8,10,14H,6-7,9H2,1-2H3/t10-,14-/m1/s1.
What are the key properties of 3,3-difluoro-1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butan-1-one?
3,3-difluoro-1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butan-1-one has a molecular weight of 285.31 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 124740019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).