4,4,4-trifluoro-3-(nitromethyl)-1-phenylbutan-1-one

C11H10F3NO3 — CID 14931928

IUPAC4,4,4-trifluoro-3-(nitromethyl)-1-phenylbutan-1-one
SMILESO=C(CC(C[N+](=O)[O-])C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H10F3NO3/c12-11(13,14)9(7-15(17)18)6-10(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyQQQGUKDFJBXMPM-UHFFFAOYSA-N
MW261.20 g/mol
LogP2.71
Rot. Bonds5

About 4,4,4-trifluoro-3-(nitromethyl)-1-phenylbutan-1-one

4,4,4-trifluoro-3-(nitromethyl)-1-phenylbutan-1-one (PubChem CID 14931928) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(nitromethyl)-1-phenylbutan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(nitromethyl)-1-phenylbutan-1-one
PubChem CID14931928
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name4,4,4-trifluoro-3-(nitromethyl)-1-phenylbutan-1-one
SMILESO=C(CC(C[N+](=O)[O-])C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H10F3NO3/c12-11(13,14)9(7-15(17)18)6-10(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyQQQGUKDFJBXMPM-UHFFFAOYSA-N
XLogP2.71
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
CID 102399044
(5R)-6-nitro-1-phenyl-5-[4-(trifluoromethyl)phenyl]hexane-1,3-dione
CID 132837344
(5R)-6-nitro-1,5-diphenylhexane-1,3-dione
CID 132837335
N-(2,3-dimethylphenyl)-4,4,4-trifluoro-3-(nitromethyl)butanamide
CID 163852937
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
(3R)-4,4,5,5,5-pentafluoro-3-hydroxy-1-phenylpentan-1-one
CID 53255086
4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid
CID 68539752
4-nitro-1,3,5-triphenylhex-5-en-1-one
CID 74078480
(E)-1,5-diphenyl-3-(trifluoromethyl)pent-4-en-1-one
CID 102234820
(3R,4R)-4-nitro-1,3,5-triphenylhex-5-en-1-one
CID 101440460
1-(4-methylphenyl)-4-nitro-3-(trifluoromethyl)pentan-1-one
CID 102218326
2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one
CID 174883238

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(nitromethyl)-1-phenylbutan-1-one?
The IUPAC name of 4,4,4-trifluoro-3-(nitromethyl)-1-phenylbutan-1-one (CID 14931928) is 4,4,4-trifluoro-3-(nitromethyl)-1-phenylbutan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-3-(nitromethyl)-1-phenylbutan-1-one?
The canonical SMILES for 4,4,4-trifluoro-3-(nitromethyl)-1-phenylbutan-1-one is O=C(CC(C[N+](=O)[O-])C(F)(F)F)c1ccccc1.
What is the InChIKey of 4,4,4-trifluoro-3-(nitromethyl)-1-phenylbutan-1-one?
The InChIKey is QQQGUKDFJBXMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3/c12-11(13,14)9(7-15(17)18)6-10(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of 4,4,4-trifluoro-3-(nitromethyl)-1-phenylbutan-1-one?
4,4,4-trifluoro-3-(nitromethyl)-1-phenylbutan-1-one has a molecular weight of 261.20 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(nitromethyl)-1-phenylbutan-1-one is sourced from PubChem (CID 14931928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).