1-(4-fluoropyrrolidin-2-yl)-2-methylbutan-1-one

C9H16FNO — CID 90709568

IUPAC1-(4-fluoropyrrolidin-2-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)C1CC(F)CN1
InChIInChI=1S/C9H16FNO/c1-3-6(2)9(12)8-4-7(10)5-11-8/h6-8,11H,3-5H2,1-2H3
InChIKeyBXGYVWCGTMYYHL-UHFFFAOYSA-N
MW173.23 g/mol
LogP1.30
Rot. Bonds3

About 1-(4-fluoropyrrolidin-2-yl)-2-methylbutan-1-one

1-(4-fluoropyrrolidin-2-yl)-2-methylbutan-1-one (PubChem CID 90709568) has the molecular formula C9H16FNO and a molecular weight of 173.23 g/mol. Its IUPAC name is 1-(4-fluoropyrrolidin-2-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-fluoropyrrolidin-2-yl)-2-methylbutan-1-one
PubChem CID90709568
Molecular FormulaC9H16FNO
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name1-(4-fluoropyrrolidin-2-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)C1CC(F)CN1
InChIInChI=1S/C9H16FNO/c1-3-6(2)9(12)8-4-7(10)5-11-8/h6-8,11H,3-5H2,1-2H3
InChIKeyBXGYVWCGTMYYHL-UHFFFAOYSA-N
XLogP1.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoropyrrolidin-2-yl)-2-methylbutan-1-one?
The IUPAC name of 1-(4-fluoropyrrolidin-2-yl)-2-methylbutan-1-one (CID 90709568) is 1-(4-fluoropyrrolidin-2-yl)-2-methylbutan-1-one.
What is the SMILES notation for 1-(4-fluoropyrrolidin-2-yl)-2-methylbutan-1-one?
The canonical SMILES for 1-(4-fluoropyrrolidin-2-yl)-2-methylbutan-1-one is CCC(C)C(=O)C1CC(F)CN1.
What is the InChIKey of 1-(4-fluoropyrrolidin-2-yl)-2-methylbutan-1-one?
The InChIKey is BXGYVWCGTMYYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO/c1-3-6(2)9(12)8-4-7(10)5-11-8/h6-8,11H,3-5H2,1-2H3.
What are the key properties of 1-(4-fluoropyrrolidin-2-yl)-2-methylbutan-1-one?
1-(4-fluoropyrrolidin-2-yl)-2-methylbutan-1-one has a molecular weight of 173.23 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoropyrrolidin-2-yl)-2-methylbutan-1-one is sourced from PubChem (CID 90709568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).