(2S)-2-fluoro-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione

C19H18FNO4 — CID 142751394

IUPAC(2S)-2-fluoro-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione
SMILESCC(=O)[C@](F)(C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C19H18FNO4/c1-13-8-10-15(11-9-13)17(12-21(24)25)19(20,14(2)22)18(23)16-6-4-3-5-7-16/h3-11,17H,12H2,1-2H3/t17-,19-/m1/s1
InChIKeyRJCLJTXEUPGMNE-IEBWSBKVSA-N
MW343.35 g/mol
LogP3.54
Rot. Bonds7

About (2S)-2-fluoro-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione

(2S)-2-fluoro-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione (PubChem CID 142751394) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is (2S)-2-fluoro-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name(2S)-2-fluoro-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione
PubChem CID142751394
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name(2S)-2-fluoro-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione
SMILESCC(=O)[C@](F)(C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C19H18FNO4/c1-13-8-10-15(11-9-13)17(12-21(24)25)19(20,14(2)22)18(23)16-6-4-3-5-7-16/h3-11,17H,12H2,1-2H3/t17-,19-/m1/s1
InChIKeyRJCLJTXEUPGMNE-IEBWSBKVSA-N
XLogP3.54
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione?
The IUPAC name of (2S)-2-fluoro-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione (CID 142751394) is (2S)-2-fluoro-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione.
What is the SMILES notation for (2S)-2-fluoro-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione?
The canonical SMILES for (2S)-2-fluoro-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione is CC(=O)[C@](F)(C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(C)cc1.
What is the InChIKey of (2S)-2-fluoro-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione?
The InChIKey is RJCLJTXEUPGMNE-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H18FNO4/c1-13-8-10-15(11-9-13)17(12-21(24)25)19(20,14(2)22)18(23)16-6-4-3-5-7-16/h3-11,17H,12H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of (2S)-2-fluoro-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione?
(2S)-2-fluoro-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione has a molecular weight of 343.35 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione is sourced from PubChem (CID 142751394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).