1-cyclopropyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropan-1-one

C11H16F2O3 — CID 71170301

IUPAC1-cyclopropyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropan-1-one
SMILESCC1(C)OC[C@H](CC(F)(F)C(=O)C2CC2)O1
InChIInChI=1S/C11H16F2O3/c1-10(2)15-6-8(16-10)5-11(12,13)9(14)7-3-4-7/h7-8H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyKAWBEEYNMLDOBZ-QMMMGPOBSA-N
MW234.24 g/mol
LogP2.14
Rot. Bonds4

About 1-cyclopropyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropan-1-one

1-cyclopropyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropan-1-one (PubChem CID 71170301) has the molecular formula C11H16F2O3 and a molecular weight of 234.24 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropan-1-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropan-1-one
PubChem CID71170301
Molecular FormulaC11H16F2O3
Molecular Weight234.24 g/mol
Exact Mass234.11
IUPAC Name1-cyclopropyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropan-1-one
SMILESCC1(C)OC[C@H](CC(F)(F)C(=O)C2CC2)O1
InChIInChI=1S/C11H16F2O3/c1-10(2)15-6-8(16-10)5-11(12,13)9(14)7-3-4-7/h7-8H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyKAWBEEYNMLDOBZ-QMMMGPOBSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropan-1-one?
The IUPAC name of 1-cyclopropyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropan-1-one (CID 71170301) is 1-cyclopropyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropan-1-one.
What is the SMILES notation for 1-cyclopropyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropan-1-one?
The canonical SMILES for 1-cyclopropyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropan-1-one is CC1(C)OC[C@H](CC(F)(F)C(=O)C2CC2)O1.
What is the InChIKey of 1-cyclopropyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropan-1-one?
The InChIKey is KAWBEEYNMLDOBZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16F2O3/c1-10(2)15-6-8(16-10)5-11(12,13)9(14)7-3-4-7/h7-8H,3-6H2,1-2H3/t8-/m0/s1.
What are the key properties of 1-cyclopropyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropan-1-one?
1-cyclopropyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropan-1-one has a molecular weight of 234.24 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropropan-1-one is sourced from PubChem (CID 71170301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).