1-[(3R)-3-aminopyrrolidin-1-yl]-2,2-difluoro-2-phenylethanone;hydrochloride

C12H15ClF2N2O — CID 119411013

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-2,2-difluoro-2-phenylethanone;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)C(F)(F)c2ccccc2)C1
InChIInChI=1S/C12H14F2N2O.ClH/c13-12(14,9-4-2-1-3-5-9)11(17)16-7-6-10(15)8-16;/h1-5,10H,6-8,15H2;1H/t10-;/m1./s1
InChIKeyUNKYHYXWZTYCED-HNCPQSOCSA-N
MW276.71 g/mol
LogP1.76
Rot. Bonds2

About 1-[(3R)-3-aminopyrrolidin-1-yl]-2,2-difluoro-2-phenylethanone;hydrochloride

1-[(3R)-3-aminopyrrolidin-1-yl]-2,2-difluoro-2-phenylethanone;hydrochloride (PubChem CID 119411013) has the molecular formula C12H15ClF2N2O and a molecular weight of 276.71 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-2,2-difluoro-2-phenylethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-2,2-difluoro-2-phenylethanone;hydrochloride
PubChem CID119411013
Molecular FormulaC12H15ClF2N2O
Molecular Weight276.71 g/mol
Exact Mass276.08
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-2,2-difluoro-2-phenylethanone;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)C(F)(F)c2ccccc2)C1
InChIInChI=1S/C12H14F2N2O.ClH/c13-12(14,9-4-2-1-3-5-9)11(17)16-7-6-10(15)8-16;/h1-5,10H,6-8,15H2;1H/t10-;/m1./s1
InChIKeyUNKYHYXWZTYCED-HNCPQSOCSA-N
XLogP1.76
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.71
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-difluoro-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119396581
(3-aminopyrrolidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119483027
1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylic acid
CID 171855291
1-[3-(1-aminoethyl)piperidin-1-yl]-2,2-difluoro-2-phenylethanone
CID 119594480
1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 119482994
[(3R)-3-aminopyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119410283
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethyl-2-phenylbutan-1-one;hydrochloride
CID 119484757
[(3R)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119409702
1-[(3S)-3-aminopyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 126776079
1-[(3R)-3-aminopyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
CID 119411236
(3R)-3-amino-N-phenylpyrrolidine-1-carboxamide
CID 94340040
phenyl 3-aminopyrrolidine-1-carboxylate
CID 62067214

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2,2-difluoro-2-phenylethanone;hydrochloride?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2,2-difluoro-2-phenylethanone;hydrochloride (CID 119411013) is 1-[(3R)-3-aminopyrrolidin-1-yl]-2,2-difluoro-2-phenylethanone;hydrochloride.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-2,2-difluoro-2-phenylethanone;hydrochloride?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-2,2-difluoro-2-phenylethanone;hydrochloride is Cl.N[C@@H]1CCN(C(=O)C(F)(F)c2ccccc2)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-2,2-difluoro-2-phenylethanone;hydrochloride?
The InChIKey is UNKYHYXWZTYCED-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H14F2N2O.ClH/c13-12(14,9-4-2-1-3-5-9)11(17)16-7-6-10(15)8-16;/h1-5,10H,6-8,15H2;1H/t10-;/m1./s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-2,2-difluoro-2-phenylethanone;hydrochloride?
1-[(3R)-3-aminopyrrolidin-1-yl]-2,2-difluoro-2-phenylethanone;hydrochloride has a molecular weight of 276.71 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-2,2-difluoro-2-phenylethanone;hydrochloride is sourced from PubChem (CID 119411013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).