(3R)-1-diazo-3-(methylamino)-4-(2,4,5-trifluorophenyl)butan-2-one

C11H10F3N3O — CID 173476816

IUPAC(3R)-1-diazo-3-(methylamino)-4-(2,4,5-trifluorophenyl)butan-2-one
SMILESCN[C@H](Cc1cc(F)c(F)cc1F)C(=O)C=[N+]=[N-]
InChIInChI=1S/C11H10F3N3O/c1-16-10(11(18)5-17-15)3-6-2-8(13)9(14)4-7(6)12/h2,4-5,10,16H,3H2,1H3/t10-/m1/s1
InChIKeyPMKHWCDFMBOYBP-SNVBAGLBSA-N
MW257.21 g/mol
LogP1.10
Rot. Bonds5

About (3R)-1-diazo-3-(methylamino)-4-(2,4,5-trifluorophenyl)butan-2-one

(3R)-1-diazo-3-(methylamino)-4-(2,4,5-trifluorophenyl)butan-2-one (PubChem CID 173476816) has the molecular formula C11H10F3N3O and a molecular weight of 257.21 g/mol. Its IUPAC name is (3R)-1-diazo-3-(methylamino)-4-(2,4,5-trifluorophenyl)butan-2-one.

Molecular Properties

Compound Name(3R)-1-diazo-3-(methylamino)-4-(2,4,5-trifluorophenyl)butan-2-one
PubChem CID173476816
Molecular FormulaC11H10F3N3O
Molecular Weight257.21 g/mol
Exact Mass257.08
IUPAC Name(3R)-1-diazo-3-(methylamino)-4-(2,4,5-trifluorophenyl)butan-2-one
SMILESCN[C@H](Cc1cc(F)c(F)cc1F)C(=O)C=[N+]=[N-]
InChIInChI=1S/C11H10F3N3O/c1-16-10(11(18)5-17-15)3-6-2-8(13)9(14)4-7(6)12/h2,4-5,10,16H,3H2,1H3/t10-/m1/s1
InChIKeyPMKHWCDFMBOYBP-SNVBAGLBSA-N
XLogP1.10
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-diazo-3-(methylamino)-4-(2,4,5-trifluorophenyl)butan-2-one?
The IUPAC name of (3R)-1-diazo-3-(methylamino)-4-(2,4,5-trifluorophenyl)butan-2-one (CID 173476816) is (3R)-1-diazo-3-(methylamino)-4-(2,4,5-trifluorophenyl)butan-2-one.
What is the SMILES notation for (3R)-1-diazo-3-(methylamino)-4-(2,4,5-trifluorophenyl)butan-2-one?
The canonical SMILES for (3R)-1-diazo-3-(methylamino)-4-(2,4,5-trifluorophenyl)butan-2-one is CN[C@H](Cc1cc(F)c(F)cc1F)C(=O)C=[N+]=[N-].
What is the InChIKey of (3R)-1-diazo-3-(methylamino)-4-(2,4,5-trifluorophenyl)butan-2-one?
The InChIKey is PMKHWCDFMBOYBP-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H10F3N3O/c1-16-10(11(18)5-17-15)3-6-2-8(13)9(14)4-7(6)12/h2,4-5,10,16H,3H2,1H3/t10-/m1/s1.
What are the key properties of (3R)-1-diazo-3-(methylamino)-4-(2,4,5-trifluorophenyl)butan-2-one?
(3R)-1-diazo-3-(methylamino)-4-(2,4,5-trifluorophenyl)butan-2-one has a molecular weight of 257.21 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-diazo-3-(methylamino)-4-(2,4,5-trifluorophenyl)butan-2-one is sourced from PubChem (CID 173476816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).