1-(3-ethylpyrrolidin-3-yl)-4,4,4-trifluorobutan-1-one

C10H16F3NO — CID 116570419

IUPAC1-(3-ethylpyrrolidin-3-yl)-4,4,4-trifluorobutan-1-one
SMILESCCC1(C(=O)CCC(F)(F)F)CCNC1
InChIInChI=1S/C10H16F3NO/c1-2-9(5-6-14-7-9)8(15)3-4-10(11,12)13/h14H,2-7H2,1H3
InChIKeyHGPZISYVXWTSTA-UHFFFAOYSA-N
MW223.24 g/mol
LogP2.29
Rot. Bonds4

About 1-(3-ethylpyrrolidin-3-yl)-4,4,4-trifluorobutan-1-one

1-(3-ethylpyrrolidin-3-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 116570419) has the molecular formula C10H16F3NO and a molecular weight of 223.24 g/mol. Its IUPAC name is 1-(3-ethylpyrrolidin-3-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(3-ethylpyrrolidin-3-yl)-4,4,4-trifluorobutan-1-one
PubChem CID116570419
Molecular FormulaC10H16F3NO
Molecular Weight223.24 g/mol
Exact Mass223.12
IUPAC Name1-(3-ethylpyrrolidin-3-yl)-4,4,4-trifluorobutan-1-one
SMILESCCC1(C(=O)CCC(F)(F)F)CCNC1
InChIInChI=1S/C10H16F3NO/c1-2-9(5-6-14-7-9)8(15)3-4-10(11,12)13/h14H,2-7H2,1H3
InChIKeyHGPZISYVXWTSTA-UHFFFAOYSA-N
XLogP2.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylpyrrolidin-3-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(3-ethylpyrrolidin-3-yl)-4,4,4-trifluorobutan-1-one (CID 116570419) is 1-(3-ethylpyrrolidin-3-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(3-ethylpyrrolidin-3-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(3-ethylpyrrolidin-3-yl)-4,4,4-trifluorobutan-1-one is CCC1(C(=O)CCC(F)(F)F)CCNC1.
What is the InChIKey of 1-(3-ethylpyrrolidin-3-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is HGPZISYVXWTSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO/c1-2-9(5-6-14-7-9)8(15)3-4-10(11,12)13/h14H,2-7H2,1H3.
What are the key properties of 1-(3-ethylpyrrolidin-3-yl)-4,4,4-trifluorobutan-1-one?
1-(3-ethylpyrrolidin-3-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 223.24 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylpyrrolidin-3-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 116570419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).