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

C8H12F3NO — CID 116572737

IUPAC1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one
SMILESCCC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C8H12F3NO/c1-2-6(13)7(8(9,10)11)3-4-12-5-7/h12H,2-5H2,1H3
InChIKeyTTWJALGXZYFVOV-UHFFFAOYSA-N
MW195.18 g/mol
LogP1.51
Rot. Bonds2

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

1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one (PubChem CID 116572737) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one
PubChem CID116572737
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one
SMILESCCC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C8H12F3NO/c1-2-6(13)7(8(9,10)11)3-4-12-5-7/h12H,2-5H2,1H3
InChIKeyTTWJALGXZYFVOV-UHFFFAOYSA-N
XLogP1.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one?
The IUPAC name of 1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one (CID 116572737) is 1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one.
What is the SMILES notation for 1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one?
The canonical SMILES for 1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one is CCC(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one?
The InChIKey is TTWJALGXZYFVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-2-6(13)7(8(9,10)11)3-4-12-5-7/h12H,2-5H2,1H3.
What are the key properties of 1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one?
1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one has a molecular weight of 195.18 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one is sourced from PubChem (CID 116572737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).