1-(3,3-difluoropyrrolidin-1-yl)-3,3-dimethylbutan-1-one

C10H17F2NO — CID 58116696

IUPAC1-(3,3-difluoropyrrolidin-1-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C10H17F2NO/c1-9(2,3)6-8(14)13-5-4-10(11,12)7-13/h4-7H2,1-3H3
InChIKeyARCQRFQYDVAOTP-UHFFFAOYSA-N
MW205.25 g/mol
LogP2.29
Rot. Bonds1

About 1-(3,3-difluoropyrrolidin-1-yl)-3,3-dimethylbutan-1-one

1-(3,3-difluoropyrrolidin-1-yl)-3,3-dimethylbutan-1-one (PubChem CID 58116696) has the molecular formula C10H17F2NO and a molecular weight of 205.25 g/mol. Its IUPAC name is 1-(3,3-difluoropyrrolidin-1-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(3,3-difluoropyrrolidin-1-yl)-3,3-dimethylbutan-1-one
PubChem CID58116696
Molecular FormulaC10H17F2NO
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name1-(3,3-difluoropyrrolidin-1-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C10H17F2NO/c1-9(2,3)6-8(14)13-5-4-10(11,12)7-13/h4-7H2,1-3H3
InChIKeyARCQRFQYDVAOTP-UHFFFAOYSA-N
XLogP2.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoropyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(3,3-difluoropyrrolidin-1-yl)-3,3-dimethylbutan-1-one (CID 58116696) is 1-(3,3-difluoropyrrolidin-1-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(3,3-difluoropyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(3,3-difluoropyrrolidin-1-yl)-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluoropyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
The InChIKey is ARCQRFQYDVAOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO/c1-9(2,3)6-8(14)13-5-4-10(11,12)7-13/h4-7H2,1-3H3.
What are the key properties of 1-(3,3-difluoropyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
1-(3,3-difluoropyrrolidin-1-yl)-3,3-dimethylbutan-1-one has a molecular weight of 205.25 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoropyrrolidin-1-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 58116696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).