1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone

C8H14F2N2O — CID 129497578

IUPAC1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CC[C@H](C(F)F)C1
InChIInChI=1S/C8H14F2N2O/c1-11-4-7(13)12-3-2-6(5-12)8(9)10/h6,8,11H,2-5H2,1H3/t6-/m0/s1
InChIKeyNHRWLDFMJDINIR-LURJTMIESA-N
MW192.21 g/mol
LogP0.32
Rot. Bonds3

About 1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone

1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone (PubChem CID 129497578) has the molecular formula C8H14F2N2O and a molecular weight of 192.21 g/mol. Its IUPAC name is 1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone
PubChem CID129497578
Molecular FormulaC8H14F2N2O
Molecular Weight192.21 g/mol
Exact Mass192.11
IUPAC Name1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CC[C@H](C(F)F)C1
InChIInChI=1S/C8H14F2N2O/c1-11-4-7(13)12-3-2-6(5-12)8(9)10/h6,8,11H,2-5H2,1H3/t6-/m0/s1
InChIKeyNHRWLDFMJDINIR-LURJTMIESA-N
XLogP0.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone (CID 129497578) is 1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone is CNCC(=O)N1CC[C@H](C(F)F)C1.
What is the InChIKey of 1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone?
The InChIKey is NHRWLDFMJDINIR-LURJTMIESA-N. The full InChI is InChI=1S/C8H14F2N2O/c1-11-4-7(13)12-3-2-6(5-12)8(9)10/h6,8,11H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of 1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone?
1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone has a molecular weight of 192.21 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 129497578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).