1-(1-amino-2,2-difluorocyclopropyl)-3,3-dimethylbutan-1-one

C9H15F2NO — CID 158487259

IUPAC1-(1-amino-2,2-difluorocyclopropyl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)C1(N)CC1(F)F
InChIInChI=1S/C9H15F2NO/c1-7(2,3)4-6(13)8(12)5-9(8,10)11/h4-5,12H2,1-3H3
InChIKeyGHTWLNSYBCTWMN-UHFFFAOYSA-N
MW191.22 g/mol
LogP1.73
Rot. Bonds2

About 1-(1-amino-2,2-difluorocyclopropyl)-3,3-dimethylbutan-1-one

1-(1-amino-2,2-difluorocyclopropyl)-3,3-dimethylbutan-1-one (PubChem CID 158487259) has the molecular formula C9H15F2NO and a molecular weight of 191.22 g/mol. Its IUPAC name is 1-(1-amino-2,2-difluorocyclopropyl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(1-amino-2,2-difluorocyclopropyl)-3,3-dimethylbutan-1-one
PubChem CID158487259
Molecular FormulaC9H15F2NO
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Name1-(1-amino-2,2-difluorocyclopropyl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)C1(N)CC1(F)F
InChIInChI=1S/C9H15F2NO/c1-7(2,3)4-6(13)8(12)5-9(8,10)11/h4-5,12H2,1-3H3
InChIKeyGHTWLNSYBCTWMN-UHFFFAOYSA-N
XLogP1.73
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-2,2-difluorocyclopropyl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(1-amino-2,2-difluorocyclopropyl)-3,3-dimethylbutan-1-one (CID 158487259) is 1-(1-amino-2,2-difluorocyclopropyl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(1-amino-2,2-difluorocyclopropyl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(1-amino-2,2-difluorocyclopropyl)-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)C1(N)CC1(F)F.
What is the InChIKey of 1-(1-amino-2,2-difluorocyclopropyl)-3,3-dimethylbutan-1-one?
The InChIKey is GHTWLNSYBCTWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO/c1-7(2,3)4-6(13)8(12)5-9(8,10)11/h4-5,12H2,1-3H3.
What are the key properties of 1-(1-amino-2,2-difluorocyclopropyl)-3,3-dimethylbutan-1-one?
1-(1-amino-2,2-difluorocyclopropyl)-3,3-dimethylbutan-1-one has a molecular weight of 191.22 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-2,2-difluorocyclopropyl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 158487259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).