(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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Related Compounds

ethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
CID 153347348
2-amino-N-[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]acetamide
CID 101201806
3-amino-1-(methylamino)-4-(2,4,5-trifluorophenyl)butan-1-ol
CID 123927783
4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one
CID 76606923
2-amino-N-[(2S)-4-diazo-1-(4-iodophenyl)-3-oxobutan-2-yl]acetamide
CID 102323332
tert-butyl N-[4-amino-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 123947622
(2R)-2-amino-3-(2,4,5-trifluorophenyl)propane-1,1-diol
CID 118888699
4-(2-fluorophenyl)-3-(methylamino)butan-2-one
CID 76637468
(2R)-2-azaniumyl-3-(2,4,5-trifluorophenyl)propanoate
CID 7016597
(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 7146283
3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 174927990
N,N-dimethyl-3-[(2,4,5-trifluorophenyl)methylamino]propanamide
CID 103792850

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).