(2S)-2-fluoro-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1-phenylbutane-1,3-dione

C16H14FNO5 — CID 142751403

IUPAC(2S)-2-fluoro-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1-phenylbutane-1,3-dione
SMILESCC(=O)[C@](F)(C(=O)c1ccccc1)[C@@H](C[N+](=O)[O-])c1ccco1
InChIInChI=1S/C16H14FNO5/c1-11(19)16(17,15(20)12-6-3-2-4-7-12)13(10-18(21)22)14-8-5-9-23-14/h2-9,13H,10H2,1H3/t13-,16+/m0/s1
InChIKeyWIZCMPKGXYOMFR-XJKSGUPXSA-N
MW319.29 g/mol
LogP2.82
Rot. Bonds7

About (2S)-2-fluoro-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1-phenylbutane-1,3-dione

(2S)-2-fluoro-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1-phenylbutane-1,3-dione (PubChem CID 142751403) has the molecular formula C16H14FNO5 and a molecular weight of 319.29 g/mol. Its IUPAC name is (2S)-2-fluoro-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name(2S)-2-fluoro-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1-phenylbutane-1,3-dione
PubChem CID142751403
Molecular FormulaC16H14FNO5
Molecular Weight319.29 g/mol
Exact Mass319.09
IUPAC Name(2S)-2-fluoro-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1-phenylbutane-1,3-dione
SMILESCC(=O)[C@](F)(C(=O)c1ccccc1)[C@@H](C[N+](=O)[O-])c1ccco1
InChIInChI=1S/C16H14FNO5/c1-11(19)16(17,15(20)12-6-3-2-4-7-12)13(10-18(21)22)14-8-5-9-23-14/h2-9,13H,10H2,1H3/t13-,16+/m0/s1
InChIKeyWIZCMPKGXYOMFR-XJKSGUPXSA-N
XLogP2.82
TPSA90.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2S)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-2-fluoro-4-methyl-1-phenylpentane-1,3-dione
CID 142751399
propan-2-yl (2S,3R)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-4-nitrobutanoate
CID 101474413
4-[(2R,3S)-3-benzoyl-3-fluoro-5-methyl-1-nitro-4-oxohexan-2-yl]benzonitrile
CID 122386457
N-[(1R)-1-(furan-2-yl)-2-nitroethyl]acetamide
CID 134967815
2-[(2R)-1-nitropropan-2-yl]furan
CID 11159438
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(furan-2-yl)-4-nitrobutanoate
CID 135027694
(3S)-4,4,4-trifluoro-3-(furan-2-yl)butanoic acid
CID 129375360
2-(1,3-dinitrobutan-2-yl)furan
CID 73035350
propan-2-yl (2S,3R)-2-(3-chlorobenzoyl)-2-fluoro-4-nitro-3-phenylbutanoate
CID 101474420
ethyl 2-(furan-2-yl)-3-nitropropanoate
CID 101230332
4,4,4-trifluoro-3-(nitromethyl)-1-phenylbutan-1-one
CID 14931928
(2R,3S)-2-diethoxyphosphoryl-2-fluoro-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
CID 122383106

Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1-phenylbutane-1,3-dione?
The IUPAC name of (2S)-2-fluoro-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1-phenylbutane-1,3-dione (CID 142751403) is (2S)-2-fluoro-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1-phenylbutane-1,3-dione.
What is the SMILES notation for (2S)-2-fluoro-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1-phenylbutane-1,3-dione?
The canonical SMILES for (2S)-2-fluoro-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1-phenylbutane-1,3-dione is CC(=O)[C@](F)(C(=O)c1ccccc1)[C@@H](C[N+](=O)[O-])c1ccco1.
What is the InChIKey of (2S)-2-fluoro-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1-phenylbutane-1,3-dione?
The InChIKey is WIZCMPKGXYOMFR-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H14FNO5/c1-11(19)16(17,15(20)12-6-3-2-4-7-12)13(10-18(21)22)14-8-5-9-23-14/h2-9,13H,10H2,1H3/t13-,16+/m0/s1.
What are the key properties of (2S)-2-fluoro-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1-phenylbutane-1,3-dione?
(2S)-2-fluoro-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1-phenylbutane-1,3-dione has a molecular weight of 319.29 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1-phenylbutane-1,3-dione is sourced from PubChem (CID 142751403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).