3-fluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one

C9H16FNO — CID 105435542

IUPAC3-fluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one
SMILESCC(=O)C(F)CC1CCN(C)C1
InChIInChI=1S/C9H16FNO/c1-7(12)9(10)5-8-3-4-11(2)6-8/h8-9H,3-6H2,1-2H3
InChIKeyCAPXMAWNLISFJP-UHFFFAOYSA-N
MW173.23 g/mol
LogP1.26
Rot. Bonds3

About 3-fluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one

3-fluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one (PubChem CID 105435542) has the molecular formula C9H16FNO and a molecular weight of 173.23 g/mol. Its IUPAC name is 3-fluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one.

Molecular Properties

Compound Name3-fluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one
PubChem CID105435542
Molecular FormulaC9H16FNO
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name3-fluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one
SMILESCC(=O)C(F)CC1CCN(C)C1
InChIInChI=1S/C9H16FNO/c1-7(12)9(10)5-8-3-4-11(2)6-8/h8-9H,3-6H2,1-2H3
InChIKeyCAPXMAWNLISFJP-UHFFFAOYSA-N
XLogP1.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one?
The IUPAC name of 3-fluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one (CID 105435542) is 3-fluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one.
What is the SMILES notation for 3-fluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one?
The canonical SMILES for 3-fluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one is CC(=O)C(F)CC1CCN(C)C1.
What is the InChIKey of 3-fluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one?
The InChIKey is CAPXMAWNLISFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO/c1-7(12)9(10)5-8-3-4-11(2)6-8/h8-9H,3-6H2,1-2H3.
What are the key properties of 3-fluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one?
3-fluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one has a molecular weight of 173.23 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1-methylpyrrolidin-3-yl)butan-2-one is sourced from PubChem (CID 105435542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).