3-amino-3-cyclopropyl-1-(3,5-difluorophenyl)butan-2-one

C13H15F2NO — CID 105411898

IUPAC3-amino-3-cyclopropyl-1-(3,5-difluorophenyl)butan-2-one
SMILESCC(N)(C(=O)Cc1cc(F)cc(F)c1)C1CC1
InChIInChI=1S/C13H15F2NO/c1-13(16,9-2-3-9)12(17)6-8-4-10(14)7-11(15)5-8/h4-5,7,9H,2-3,6,16H2,1H3
InChIKeyVXFJNTPYCWBVQV-UHFFFAOYSA-N
MW239.26 g/mol
LogP2.20
Rot. Bonds4

About 3-amino-3-cyclopropyl-1-(3,5-difluorophenyl)butan-2-one

3-amino-3-cyclopropyl-1-(3,5-difluorophenyl)butan-2-one (PubChem CID 105411898) has the molecular formula C13H15F2NO and a molecular weight of 239.26 g/mol. Its IUPAC name is 3-amino-3-cyclopropyl-1-(3,5-difluorophenyl)butan-2-one.

Molecular Properties

Compound Name3-amino-3-cyclopropyl-1-(3,5-difluorophenyl)butan-2-one
PubChem CID105411898
Molecular FormulaC13H15F2NO
Molecular Weight239.26 g/mol
Exact Mass239.11
IUPAC Name3-amino-3-cyclopropyl-1-(3,5-difluorophenyl)butan-2-one
SMILESCC(N)(C(=O)Cc1cc(F)cc(F)c1)C1CC1
InChIInChI=1S/C13H15F2NO/c1-13(16,9-2-3-9)12(17)6-8-4-10(14)7-11(15)5-8/h4-5,7,9H,2-3,6,16H2,1H3
InChIKeyVXFJNTPYCWBVQV-UHFFFAOYSA-N
XLogP2.20
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-cyclopropyl-1-(3,5-difluorophenyl)butan-2-one?
The IUPAC name of 3-amino-3-cyclopropyl-1-(3,5-difluorophenyl)butan-2-one (CID 105411898) is 3-amino-3-cyclopropyl-1-(3,5-difluorophenyl)butan-2-one.
What is the SMILES notation for 3-amino-3-cyclopropyl-1-(3,5-difluorophenyl)butan-2-one?
The canonical SMILES for 3-amino-3-cyclopropyl-1-(3,5-difluorophenyl)butan-2-one is CC(N)(C(=O)Cc1cc(F)cc(F)c1)C1CC1.
What is the InChIKey of 3-amino-3-cyclopropyl-1-(3,5-difluorophenyl)butan-2-one?
The InChIKey is VXFJNTPYCWBVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO/c1-13(16,9-2-3-9)12(17)6-8-4-10(14)7-11(15)5-8/h4-5,7,9H,2-3,6,16H2,1H3.
What are the key properties of 3-amino-3-cyclopropyl-1-(3,5-difluorophenyl)butan-2-one?
3-amino-3-cyclopropyl-1-(3,5-difluorophenyl)butan-2-one has a molecular weight of 239.26 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-cyclopropyl-1-(3,5-difluorophenyl)butan-2-one is sourced from PubChem (CID 105411898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).