2-[(1S)-2-nitro-1-phenylethyl]-1-[3-(trifluoromethyl)phenyl]pentane-1,3-dione

C20H18F3NO4 — CID 72836797

IUPAC2-[(1S)-2-nitro-1-phenylethyl]-1-[3-(trifluoromethyl)phenyl]pentane-1,3-dione
SMILESCCC(=O)C(C(=O)c1cccc(C(F)(F)F)c1)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H18F3NO4/c1-2-17(25)18(16(12-24(27)28)13-7-4-3-5-8-13)19(26)14-9-6-10-15(11-14)20(21,22)23/h3-11,16,18H,2,12H2,1H3/t16-,18?/m1/s1
InChIKeyNSYNLOVXHXCNBH-PYUWXLGESA-N
MW393.36 g/mol
LogP4.54
Rot. Bonds8

About 2-[(1S)-2-nitro-1-phenylethyl]-1-[3-(trifluoromethyl)phenyl]pentane-1,3-dione

2-[(1S)-2-nitro-1-phenylethyl]-1-[3-(trifluoromethyl)phenyl]pentane-1,3-dione (PubChem CID 72836797) has the molecular formula C20H18F3NO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is 2-[(1S)-2-nitro-1-phenylethyl]-1-[3-(trifluoromethyl)phenyl]pentane-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-2-nitro-1-phenylethyl]-1-[3-(trifluoromethyl)phenyl]pentane-1,3-dione
PubChem CID72836797
Molecular FormulaC20H18F3NO4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Name2-[(1S)-2-nitro-1-phenylethyl]-1-[3-(trifluoromethyl)phenyl]pentane-1,3-dione
SMILESCCC(=O)C(C(=O)c1cccc(C(F)(F)F)c1)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H18F3NO4/c1-2-17(25)18(16(12-24(27)28)13-7-4-3-5-8-13)19(26)14-9-6-10-15(11-14)20(21,22)23/h3-11,16,18H,2,12H2,1H3/t16-,18?/m1/s1
InChIKeyNSYNLOVXHXCNBH-PYUWXLGESA-N
XLogP4.54
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 54.54
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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Related Compounds

(2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid
CID 95048187
1-bromo-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 59713016
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 25212831
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 139180906
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
2-nitro-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 68646447
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
methyl (2S,3S)-2-(benzhydrylideneamino)-4-nitro-3-[4-(trifluoromethyl)phenyl]butanoate
CID 102488145
1-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 83225619
ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate
CID 57327400
2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 122399199
N-[(2R)-2-phenylpropyl]-3-(trifluoromethyl)benzamide
CID 8912081

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-nitro-1-phenylethyl]-1-[3-(trifluoromethyl)phenyl]pentane-1,3-dione?
The IUPAC name of 2-[(1S)-2-nitro-1-phenylethyl]-1-[3-(trifluoromethyl)phenyl]pentane-1,3-dione (CID 72836797) is 2-[(1S)-2-nitro-1-phenylethyl]-1-[3-(trifluoromethyl)phenyl]pentane-1,3-dione.
What is the SMILES notation for 2-[(1S)-2-nitro-1-phenylethyl]-1-[3-(trifluoromethyl)phenyl]pentane-1,3-dione?
The canonical SMILES for 2-[(1S)-2-nitro-1-phenylethyl]-1-[3-(trifluoromethyl)phenyl]pentane-1,3-dione is CCC(=O)C(C(=O)c1cccc(C(F)(F)F)c1)[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-[(1S)-2-nitro-1-phenylethyl]-1-[3-(trifluoromethyl)phenyl]pentane-1,3-dione?
The InChIKey is NSYNLOVXHXCNBH-PYUWXLGESA-N. The full InChI is InChI=1S/C20H18F3NO4/c1-2-17(25)18(16(12-24(27)28)13-7-4-3-5-8-13)19(26)14-9-6-10-15(11-14)20(21,22)23/h3-11,16,18H,2,12H2,1H3/t16-,18?/m1/s1.
What are the key properties of 2-[(1S)-2-nitro-1-phenylethyl]-1-[3-(trifluoromethyl)phenyl]pentane-1,3-dione?
2-[(1S)-2-nitro-1-phenylethyl]-1-[3-(trifluoromethyl)phenyl]pentane-1,3-dione has a molecular weight of 393.36 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-nitro-1-phenylethyl]-1-[3-(trifluoromethyl)phenyl]pentane-1,3-dione is sourced from PubChem (CID 72836797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).