1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-difluorophenyl)ethanone

C13H16F2N2O — CID 124702269

IUPAC1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-difluorophenyl)ethanone
SMILESNC[C@H]1CCCN1C(=O)Cc1cc(F)ccc1F
InChIInChI=1S/C13H16F2N2O/c14-10-3-4-12(15)9(6-10)7-13(18)17-5-1-2-11(17)8-16/h3-4,6,11H,1-2,5,7-8,16H2/t11-/m1/s1
InChIKeyHVHFHPUSWFSPQL-LLVKDONJSA-N
MW254.28 g/mol
LogP1.46
Rot. Bonds3

About 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-difluorophenyl)ethanone

1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-difluorophenyl)ethanone (PubChem CID 124702269) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-difluorophenyl)ethanone
PubChem CID124702269
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-difluorophenyl)ethanone
SMILESNC[C@H]1CCCN1C(=O)Cc1cc(F)ccc1F
InChIInChI=1S/C13H16F2N2O/c14-10-3-4-12(15)9(6-10)7-13(18)17-5-1-2-11(17)8-16/h3-4,6,11H,1-2,5,7-8,16H2/t11-/m1/s1
InChIKeyHVHFHPUSWFSPQL-LLVKDONJSA-N
XLogP1.46
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one
CID 119633596
1-[(2S)-2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 99716127
3-amino-N-[[1-[2-(2,5-difluorophenyl)acetyl]piperidin-2-yl]methyl]propanamide
CID 120578823
(2R)-1-[2-(2,5-difluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 96667389
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 119630916
[2-(aminomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone;hydrochloride
CID 119631884
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione
CID 119633981
1-[2-(2,5-difluorophenyl)acetyl]piperidine-2-carboxylic acid
CID 119176055
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[(1S,2R)-2-(2,5-difluorophenyl)cyclopropyl]methanone
CID 125147004
1-[2-(aminomethyl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride
CID 119466190
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 44561118
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone;hydrochloride
CID 119630835

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-difluorophenyl)ethanone?
The IUPAC name of 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-difluorophenyl)ethanone (CID 124702269) is 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-difluorophenyl)ethanone.
What is the SMILES notation for 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-difluorophenyl)ethanone?
The canonical SMILES for 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-difluorophenyl)ethanone is NC[C@H]1CCCN1C(=O)Cc1cc(F)ccc1F.
What is the InChIKey of 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-difluorophenyl)ethanone?
The InChIKey is HVHFHPUSWFSPQL-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16F2N2O/c14-10-3-4-12(15)9(6-10)7-13(18)17-5-1-2-11(17)8-16/h3-4,6,11H,1-2,5,7-8,16H2/t11-/m1/s1.
What are the key properties of 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-difluorophenyl)ethanone?
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-difluorophenyl)ethanone has a molecular weight of 254.28 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-difluorophenyl)ethanone is sourced from PubChem (CID 124702269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).