(2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-nitro-1-phenylbutan-1-one

C17H15F3N2O3 — CID 132607818

IUPAC(2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-nitro-1-phenylbutan-1-one
SMILESO=C(c1ccccc1)[C@@H]([C@H](NCc1ccccc1)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C17H15F3N2O3/c18-17(19,20)16(21-11-12-7-3-1-4-8-12)14(22(24)25)15(23)13-9-5-2-6-10-13/h1-10,14,16,21H,11H2/t14-,16-/m0/s1
InChIKeyFNJBWRINBQCTDR-HOCLYGCPSA-N
MW352.31 g/mol
LogP3.24
Rot. Bonds7

About (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-nitro-1-phenylbutan-1-one

(2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-nitro-1-phenylbutan-1-one (PubChem CID 132607818) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-nitro-1-phenylbutan-1-one.

Molecular Properties

Compound Name(2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-nitro-1-phenylbutan-1-one
PubChem CID132607818
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Name(2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-nitro-1-phenylbutan-1-one
SMILESO=C(c1ccccc1)[C@@H]([C@H](NCc1ccccc1)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C17H15F3N2O3/c18-17(19,20)16(21-11-12-7-3-1-4-8-12)14(22(24)25)15(23)13-9-5-2-6-10-13/h1-10,14,16,21H,11H2/t14-,16-/m0/s1
InChIKeyFNJBWRINBQCTDR-HOCLYGCPSA-N
XLogP3.24
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2-(benzylamino)-1,1,1-trifluoro-6-methyl-3-nitroheptan-4-one
CID 132607821
ethyl (2R,3R)-3-(benzylamino)-2-chloro-4,4,4-trifluorobutanoate
CID 11109662
(2S,3R)-3-(benzylamino)-4,4,4-trifluoro-1-piperidin-1-ylbutan-2-ol
CID 44541164
2-(benzylamino)-1-(4-fluorophenyl)propan-1-one
CID 82100447
(2R,3R)-3-(benzylamino)-1,1,1-trifluoro-3-phenylpropan-2-ol
CID 10685271
(2R,3S)-3-(benzylamino)-1,1,1-trifluoro-3-phenylpropan-2-ol
CID 15364761
2-(benzylamino)-1-(4-tert-butylphenyl)propan-1-one
CID 82100631
nitro (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 87646687
4-[(benzylamino)-carboxymethyl]benzoic acid
CID 10085320
N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-4-nitrobenzamide
CID 7035967
N-[1-(benzylamino)-2,2,2-tribromoethyl]benzamide
CID 2830571
2-(benzylamino)-3,3-difluoro-4-methylpentanoic acid
CID 129050680

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-nitro-1-phenylbutan-1-one?
The IUPAC name of (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-nitro-1-phenylbutan-1-one (CID 132607818) is (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-nitro-1-phenylbutan-1-one.
What is the SMILES notation for (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-nitro-1-phenylbutan-1-one?
The canonical SMILES for (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-nitro-1-phenylbutan-1-one is O=C(c1ccccc1)[C@@H]([C@H](NCc1ccccc1)C(F)(F)F)[N+](=O)[O-].
What is the InChIKey of (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-nitro-1-phenylbutan-1-one?
The InChIKey is FNJBWRINBQCTDR-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H15F3N2O3/c18-17(19,20)16(21-11-12-7-3-1-4-8-12)14(22(24)25)15(23)13-9-5-2-6-10-13/h1-10,14,16,21H,11H2/t14-,16-/m0/s1.
What are the key properties of (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-nitro-1-phenylbutan-1-one?
(2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-nitro-1-phenylbutan-1-one has a molecular weight of 352.31 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-nitro-1-phenylbutan-1-one is sourced from PubChem (CID 132607818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).