2-methyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one

C9H14F3NO — CID 58405019

IUPAC2-methyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO/c1-6(2)8(14)13-4-3-7(5-13)9(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyXVZYXZJKMWFIDU-UHFFFAOYSA-N
MW209.21 g/mol
LogP2.05
Rot. Bonds1

About 2-methyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one

2-methyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 58405019) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is 2-methyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID58405019
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Name2-methyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO/c1-6(2)8(14)13-4-3-7(5-13)9(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyXVZYXZJKMWFIDU-UHFFFAOYSA-N
XLogP2.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one (CID 58405019) is 2-methyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one is CC(C)C(=O)N1CCC(C(F)(F)F)C1.
What is the InChIKey of 2-methyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is XVZYXZJKMWFIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO/c1-6(2)8(14)13-4-3-7(5-13)9(10,11)12/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-methyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one?
2-methyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 209.21 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 58405019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).