1-(3-fluoropyrrolidin-3-yl)-2-methylpropan-1-one

C8H14FNO — CID 149226784

IUPAC1-(3-fluoropyrrolidin-3-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)C1(F)CCNC1
InChIInChI=1S/C8H14FNO/c1-6(2)7(11)8(9)3-4-10-5-8/h6,10H,3-5H2,1-2H3
InChIKeyXJNHCUBSESJQRI-UHFFFAOYSA-N
MW159.20 g/mol
LogP0.91
Rot. Bonds2

About 1-(3-fluoropyrrolidin-3-yl)-2-methylpropan-1-one

1-(3-fluoropyrrolidin-3-yl)-2-methylpropan-1-one (PubChem CID 149226784) has the molecular formula C8H14FNO and a molecular weight of 159.20 g/mol. Its IUPAC name is 1-(3-fluoropyrrolidin-3-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(3-fluoropyrrolidin-3-yl)-2-methylpropan-1-one
PubChem CID149226784
Molecular FormulaC8H14FNO
Molecular Weight159.20 g/mol
Exact Mass159.11
IUPAC Name1-(3-fluoropyrrolidin-3-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)C1(F)CCNC1
InChIInChI=1S/C8H14FNO/c1-6(2)7(11)8(9)3-4-10-5-8/h6,10H,3-5H2,1-2H3
InChIKeyXJNHCUBSESJQRI-UHFFFAOYSA-N
XLogP0.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.20
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropyrrolidin-3-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(3-fluoropyrrolidin-3-yl)-2-methylpropan-1-one (CID 149226784) is 1-(3-fluoropyrrolidin-3-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(3-fluoropyrrolidin-3-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(3-fluoropyrrolidin-3-yl)-2-methylpropan-1-one is CC(C)C(=O)C1(F)CCNC1.
What is the InChIKey of 1-(3-fluoropyrrolidin-3-yl)-2-methylpropan-1-one?
The InChIKey is XJNHCUBSESJQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FNO/c1-6(2)7(11)8(9)3-4-10-5-8/h6,10H,3-5H2,1-2H3.
What are the key properties of 1-(3-fluoropyrrolidin-3-yl)-2-methylpropan-1-one?
1-(3-fluoropyrrolidin-3-yl)-2-methylpropan-1-one has a molecular weight of 159.20 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropyrrolidin-3-yl)-2-methylpropan-1-one is sourced from PubChem (CID 149226784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).