(5R)-6-nitro-1-phenyl-5-[4-(trifluoromethyl)phenyl]hexane-1,3-dione

C19H16F3NO4 — CID 132837344

IUPAC(5R)-6-nitro-1-phenyl-5-[4-(trifluoromethyl)phenyl]hexane-1,3-dione
SMILESO=C(CC(=O)c1ccccc1)C[C@@H](C[N+](=O)[O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO4/c20-19(21,22)16-8-6-13(7-9-16)15(12-23(26)27)10-17(24)11-18(25)14-4-2-1-3-5-14/h1-9,15H,10-12H2/t15-/m0/s1
InChIKeyCIMRKWUMHDOUFM-HNNXBMFYSA-N
MW379.33 g/mol
LogP4.30
Rot. Bonds8

About (5R)-6-nitro-1-phenyl-5-[4-(trifluoromethyl)phenyl]hexane-1,3-dione

(5R)-6-nitro-1-phenyl-5-[4-(trifluoromethyl)phenyl]hexane-1,3-dione (PubChem CID 132837344) has the molecular formula C19H16F3NO4 and a molecular weight of 379.33 g/mol. Its IUPAC name is (5R)-6-nitro-1-phenyl-5-[4-(trifluoromethyl)phenyl]hexane-1,3-dione.

Molecular Properties

Compound Name(5R)-6-nitro-1-phenyl-5-[4-(trifluoromethyl)phenyl]hexane-1,3-dione
PubChem CID132837344
Molecular FormulaC19H16F3NO4
Molecular Weight379.33 g/mol
Exact Mass379.10
IUPAC Name(5R)-6-nitro-1-phenyl-5-[4-(trifluoromethyl)phenyl]hexane-1,3-dione
SMILESO=C(CC(=O)c1ccccc1)C[C@@H](C[N+](=O)[O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO4/c20-19(21,22)16-8-6-13(7-9-16)15(12-23(26)27)10-17(24)11-18(25)14-4-2-1-3-5-14/h1-9,15H,10-12H2/t15-/m0/s1
InChIKeyCIMRKWUMHDOUFM-HNNXBMFYSA-N
XLogP4.30
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 54.30
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

(5R)-6-nitro-1,5-diphenylhexane-1,3-dione
CID 132837335
(3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
CID 102399044
(3R)-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 101378731
(5R)-6-nitro-5-phenylhexan-3-one
CID 16720921
CID 175394574
CID 175394574
(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937
4,4,4-trifluoro-3-(nitromethyl)-1-phenylbutan-1-one
CID 14931928
methyl (2S,3S)-2-(benzhydrylideneamino)-4-nitro-3-[4-(trifluoromethyl)phenyl]butanoate
CID 102488145
1-(4-bromophenyl)-3-(4-tert-butylphenyl)-4-nitrobutan-1-one
CID 164906580
(5R)-6-nitro-1,5-diphenylhexan-3-one
CID 132837349
2-nitro-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 22285871
3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 141169778

Frequently Asked Questions

What is the IUPAC name of (5R)-6-nitro-1-phenyl-5-[4-(trifluoromethyl)phenyl]hexane-1,3-dione?
The IUPAC name of (5R)-6-nitro-1-phenyl-5-[4-(trifluoromethyl)phenyl]hexane-1,3-dione (CID 132837344) is (5R)-6-nitro-1-phenyl-5-[4-(trifluoromethyl)phenyl]hexane-1,3-dione.
What is the SMILES notation for (5R)-6-nitro-1-phenyl-5-[4-(trifluoromethyl)phenyl]hexane-1,3-dione?
The canonical SMILES for (5R)-6-nitro-1-phenyl-5-[4-(trifluoromethyl)phenyl]hexane-1,3-dione is O=C(CC(=O)c1ccccc1)C[C@@H](C[N+](=O)[O-])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (5R)-6-nitro-1-phenyl-5-[4-(trifluoromethyl)phenyl]hexane-1,3-dione?
The InChIKey is CIMRKWUMHDOUFM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H16F3NO4/c20-19(21,22)16-8-6-13(7-9-16)15(12-23(26)27)10-17(24)11-18(25)14-4-2-1-3-5-14/h1-9,15H,10-12H2/t15-/m0/s1.
What are the key properties of (5R)-6-nitro-1-phenyl-5-[4-(trifluoromethyl)phenyl]hexane-1,3-dione?
(5R)-6-nitro-1-phenyl-5-[4-(trifluoromethyl)phenyl]hexane-1,3-dione has a molecular weight of 379.33 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-nitro-1-phenyl-5-[4-(trifluoromethyl)phenyl]hexane-1,3-dione is sourced from PubChem (CID 132837344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).