3-amino-3-cyclopropyl-1-(2,3,4-trifluorophenyl)propan-1-one

C12H12F3NO — CID 116608854

IUPAC3-amino-3-cyclopropyl-1-(2,3,4-trifluorophenyl)propan-1-one
SMILESNC(CC(=O)c1ccc(F)c(F)c1F)C1CC1
InChIInChI=1S/C12H12F3NO/c13-8-4-3-7(11(14)12(8)15)10(17)5-9(16)6-1-2-6/h3-4,6,9H,1-2,5,16H2
InChIKeyQCUKYLOOJIKKDX-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.41
Rot. Bonds4

About 3-amino-3-cyclopropyl-1-(2,3,4-trifluorophenyl)propan-1-one

3-amino-3-cyclopropyl-1-(2,3,4-trifluorophenyl)propan-1-one (PubChem CID 116608854) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 3-amino-3-cyclopropyl-1-(2,3,4-trifluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-amino-3-cyclopropyl-1-(2,3,4-trifluorophenyl)propan-1-one
PubChem CID116608854
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name3-amino-3-cyclopropyl-1-(2,3,4-trifluorophenyl)propan-1-one
SMILESNC(CC(=O)c1ccc(F)c(F)c1F)C1CC1
InChIInChI=1S/C12H12F3NO/c13-8-4-3-7(11(14)12(8)15)10(17)5-9(16)6-1-2-6/h3-4,6,9H,1-2,5,16H2
InChIKeyQCUKYLOOJIKKDX-UHFFFAOYSA-N
XLogP2.41
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-cyclopropyl-1-(2,3,4-trifluorophenyl)propan-1-one?
The IUPAC name of 3-amino-3-cyclopropyl-1-(2,3,4-trifluorophenyl)propan-1-one (CID 116608854) is 3-amino-3-cyclopropyl-1-(2,3,4-trifluorophenyl)propan-1-one.
What is the SMILES notation for 3-amino-3-cyclopropyl-1-(2,3,4-trifluorophenyl)propan-1-one?
The canonical SMILES for 3-amino-3-cyclopropyl-1-(2,3,4-trifluorophenyl)propan-1-one is NC(CC(=O)c1ccc(F)c(F)c1F)C1CC1.
What is the InChIKey of 3-amino-3-cyclopropyl-1-(2,3,4-trifluorophenyl)propan-1-one?
The InChIKey is QCUKYLOOJIKKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c13-8-4-3-7(11(14)12(8)15)10(17)5-9(16)6-1-2-6/h3-4,6,9H,1-2,5,16H2.
What are the key properties of 3-amino-3-cyclopropyl-1-(2,3,4-trifluorophenyl)propan-1-one?
3-amino-3-cyclopropyl-1-(2,3,4-trifluorophenyl)propan-1-one has a molecular weight of 243.23 g/mol, XLogP of 2.41, 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-(2,3,4-trifluorophenyl)propan-1-one is sourced from PubChem (CID 116608854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).