4-methylpyrrolidin-1-ium-2-one;2,2,2-trifluoroacetate

C7H10F3NO3 — CID 69435429

IUPAC4-methylpyrrolidin-1-ium-2-one;2,2,2-trifluoroacetate
SMILESCC1C[NH2+]C(=O)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C5H9NO.C2HF3O2/c1-4-2-5(7)6-3-4;3-2(4,5)1(6)7/h4H,2-3H2,1H3,(H,6,7);(H,6,7)
InChIKeyHYYMLRIKUQCILB-UHFFFAOYSA-N
MW213.15 g/mol
LogP-1.59
Rot. Bonds

About 4-methylpyrrolidin-1-ium-2-one;2,2,2-trifluoroacetate

4-methylpyrrolidin-1-ium-2-one;2,2,2-trifluoroacetate (PubChem CID 69435429) has the molecular formula C7H10F3NO3 and a molecular weight of 213.15 g/mol. Its IUPAC name is 4-methylpyrrolidin-1-ium-2-one;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-methylpyrrolidin-1-ium-2-one;2,2,2-trifluoroacetate
PubChem CID69435429
Molecular FormulaC7H10F3NO3
Molecular Weight213.15 g/mol
Exact Mass213.06
IUPAC Name4-methylpyrrolidin-1-ium-2-one;2,2,2-trifluoroacetate
SMILESCC1C[NH2+]C(=O)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C5H9NO.C2HF3O2/c1-4-2-5(7)6-3-4;3-2(4,5)1(6)7/h4H,2-3H2,1H3,(H,6,7);(H,6,7)
InChIKeyHYYMLRIKUQCILB-UHFFFAOYSA-N
XLogP-1.59
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 5-1.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Trifluoromethyl)pyrrolidin-2-one
CID 67195107
4-(Difluoromethyl)pyrrolidin-2-one
CID 67253829
4-Methyl-4-(trifluoromethyl)pyrrolidin-2-one
CID 105433259
(4R)-4-(aminomethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 170911342
4-(Fluoromethyl)pyrrolidin-2-one
CID 67254655
3-(Fluoromethyl)pyrrolidin-2-one
CID 67255663
3-(Difluoromethyl)pyrrolidin-2-one
CID 67256415
(3S)-N,N-dimethylpyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 68475059
(3R)-N,N-dimethylpyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 68476174
(3S)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 68647412
2-pyrrolidinone TFA
CID 68694206
CID 71405230
CID 71405230

Frequently Asked Questions

What is the IUPAC name of 4-methylpyrrolidin-1-ium-2-one;2,2,2-trifluoroacetate?
The IUPAC name of 4-methylpyrrolidin-1-ium-2-one;2,2,2-trifluoroacetate (CID 69435429) is 4-methylpyrrolidin-1-ium-2-one;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-methylpyrrolidin-1-ium-2-one;2,2,2-trifluoroacetate?
The canonical SMILES for 4-methylpyrrolidin-1-ium-2-one;2,2,2-trifluoroacetate is CC1C[NH2+]C(=O)C1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-methylpyrrolidin-1-ium-2-one;2,2,2-trifluoroacetate?
The InChIKey is HYYMLRIKUQCILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.C2HF3O2/c1-4-2-5(7)6-3-4;3-2(4,5)1(6)7/h4H,2-3H2,1H3,(H,6,7);(H,6,7).
What are the key properties of 4-methylpyrrolidin-1-ium-2-one;2,2,2-trifluoroacetate?
4-methylpyrrolidin-1-ium-2-one;2,2,2-trifluoroacetate has a molecular weight of 213.15 g/mol, XLogP of -1.59, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpyrrolidin-1-ium-2-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 69435429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).