2-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propan-1-one

C10H16F3NO — CID 171725637

IUPAC2-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propan-1-one
SMILESCC(C)C(=O)[C@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C10H16F3NO/c1-7(2)9(15)8-3-4-14(5-8)6-10(11,12)13/h7-8H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyPGHVEKPGLDIMFT-QMMMGPOBSA-N
MW223.24 g/mol
LogP2.10
Rot. Bonds3

About 2-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propan-1-one

2-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propan-1-one (PubChem CID 171725637) has the molecular formula C10H16F3NO and a molecular weight of 223.24 g/mol. Its IUPAC name is 2-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propan-1-one
PubChem CID171725637
Molecular FormulaC10H16F3NO
Molecular Weight223.24 g/mol
Exact Mass223.12
IUPAC Name2-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propan-1-one
SMILESCC(C)C(=O)[C@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C10H16F3NO/c1-7(2)9(15)8-3-4-14(5-8)6-10(11,12)13/h7-8H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyPGHVEKPGLDIMFT-QMMMGPOBSA-N
XLogP2.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propan-1-one (CID 171725637) is 2-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propan-1-one is CC(C)C(=O)[C@H]1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propan-1-one?
The InChIKey is PGHVEKPGLDIMFT-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16F3NO/c1-7(2)9(15)8-3-4-14(5-8)6-10(11,12)13/h7-8H,3-6H2,1-2H3/t8-/m0/s1.
What are the key properties of 2-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propan-1-one?
2-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propan-1-one has a molecular weight of 223.24 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propan-1-one is sourced from PubChem (CID 171725637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).