(2S)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-2-fluoro-4-methyl-1-phenylpentane-1,3-dione

C20H19BrFNO4 — CID 142751399

IUPAC(2S)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-2-fluoro-4-methyl-1-phenylpentane-1,3-dione
SMILESCC(C)C(=O)[C@](F)(C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C20H19BrFNO4/c1-13(2)18(24)20(22,19(25)15-6-4-3-5-7-15)17(12-23(26)27)14-8-10-16(21)11-9-14/h3-11,13,17H,12H2,1-2H3/t17-,20+/m1/s1
InChIKeyVKWAXVUMIWMJIB-XLIONFOSSA-N
MW436.28 g/mol
LogP4.63
Rot. Bonds8

About (2S)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-2-fluoro-4-methyl-1-phenylpentane-1,3-dione

(2S)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-2-fluoro-4-methyl-1-phenylpentane-1,3-dione (PubChem CID 142751399) has the molecular formula C20H19BrFNO4 and a molecular weight of 436.28 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-2-fluoro-4-methyl-1-phenylpentane-1,3-dione.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-2-fluoro-4-methyl-1-phenylpentane-1,3-dione
PubChem CID142751399
Molecular FormulaC20H19BrFNO4
Molecular Weight436.28 g/mol
Exact Mass435.05
IUPAC Name(2S)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-2-fluoro-4-methyl-1-phenylpentane-1,3-dione
SMILESCC(C)C(=O)[C@](F)(C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C20H19BrFNO4/c1-13(2)18(24)20(22,19(25)15-6-4-3-5-7-15)17(12-23(26)27)14-8-10-16(21)11-9-14/h3-11,13,17H,12H2,1-2H3/t17-,20+/m1/s1
InChIKeyVKWAXVUMIWMJIB-XLIONFOSSA-N
XLogP4.63
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R,3S)-3-benzoyl-3-fluoro-5-methyl-1-nitro-4-oxohexan-2-yl]benzonitrile
CID 122386457
(2R,3S)-3-(4-bromophenyl)-2-diethoxyphosphoryl-2-fluoro-4-nitro-1-phenylbutan-1-one
CID 122383108
propan-2-yl (2S,3R)-2-(3-chlorobenzoyl)-2-fluoro-4-nitro-3-phenylbutanoate
CID 101474420
(2S)-2-fluoro-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1-phenylbutane-1,3-dione
CID 142751403
propan-2-yl (2S,3R)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-4-nitrobutanoate
CID 101474413
(2R,3S)-2-diethoxyphosphoryl-2-fluoro-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
CID 122383106
dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 102507838
3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one
CID 3059018
methyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate
CID 101468424
[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
CID 101422340
dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101350420
4,4,4-trifluoro-3-(nitromethyl)-1-phenylbutan-1-one
CID 14931928

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-2-fluoro-4-methyl-1-phenylpentane-1,3-dione?
The IUPAC name of (2S)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-2-fluoro-4-methyl-1-phenylpentane-1,3-dione (CID 142751399) is (2S)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-2-fluoro-4-methyl-1-phenylpentane-1,3-dione.
What is the SMILES notation for (2S)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-2-fluoro-4-methyl-1-phenylpentane-1,3-dione?
The canonical SMILES for (2S)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-2-fluoro-4-methyl-1-phenylpentane-1,3-dione is CC(C)C(=O)[C@](F)(C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of (2S)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-2-fluoro-4-methyl-1-phenylpentane-1,3-dione?
The InChIKey is VKWAXVUMIWMJIB-XLIONFOSSA-N. The full InChI is InChI=1S/C20H19BrFNO4/c1-13(2)18(24)20(22,19(25)15-6-4-3-5-7-15)17(12-23(26)27)14-8-10-16(21)11-9-14/h3-11,13,17H,12H2,1-2H3/t17-,20+/m1/s1.
What are the key properties of (2S)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-2-fluoro-4-methyl-1-phenylpentane-1,3-dione?
(2S)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-2-fluoro-4-methyl-1-phenylpentane-1,3-dione has a molecular weight of 436.28 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-2-fluoro-4-methyl-1-phenylpentane-1,3-dione is sourced from PubChem (CID 142751399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).