3-[4-nitro-2-(trifluoromethyl)phenyl]butan-2-one

C11H10F3NO3 — CID 55161988

IUPAC3-[4-nitro-2-(trifluoromethyl)phenyl]butan-2-one
SMILESCC(=O)C(C)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C11H10F3NO3/c1-6(7(2)16)9-4-3-8(15(17)18)5-10(9)11(12,13)14/h3-6H,1-2H3
InChIKeyFRORCOAUBXWBCI-UHFFFAOYSA-N
MW261.20 g/mol
LogP3.31
Rot. Bonds3

About 3-[4-nitro-2-(trifluoromethyl)phenyl]butan-2-one

3-[4-nitro-2-(trifluoromethyl)phenyl]butan-2-one (PubChem CID 55161988) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is 3-[4-nitro-2-(trifluoromethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name3-[4-nitro-2-(trifluoromethyl)phenyl]butan-2-one
PubChem CID55161988
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name3-[4-nitro-2-(trifluoromethyl)phenyl]butan-2-one
SMILESCC(=O)C(C)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C11H10F3NO3/c1-6(7(2)16)9-4-3-8(15(17)18)5-10(9)11(12,13)14/h3-6H,1-2H3
InChIKeyFRORCOAUBXWBCI-UHFFFAOYSA-N
XLogP3.31
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 53.31
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

[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
CID 15541255
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CID 55161824
3-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]pentane-2,4-dione
CID 59603023
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301
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CID 114014303
1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63203046
2-(2-fluoro-5-nitrophenyl)propanoic acid
CID 13388010
N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
CID 104828660
N,N'-bis[2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propyl]propanediamide
CID 20562828
1-[2-hydroxy-4-nitro-6-(trifluoromethyl)phenyl]ethanone
CID 171027513
4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene
CID 174686431

Frequently Asked Questions

What is the IUPAC name of 3-[4-nitro-2-(trifluoromethyl)phenyl]butan-2-one?
The IUPAC name of 3-[4-nitro-2-(trifluoromethyl)phenyl]butan-2-one (CID 55161988) is 3-[4-nitro-2-(trifluoromethyl)phenyl]butan-2-one.
What is the SMILES notation for 3-[4-nitro-2-(trifluoromethyl)phenyl]butan-2-one?
The canonical SMILES for 3-[4-nitro-2-(trifluoromethyl)phenyl]butan-2-one is CC(=O)C(C)c1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 3-[4-nitro-2-(trifluoromethyl)phenyl]butan-2-one?
The InChIKey is FRORCOAUBXWBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3/c1-6(7(2)16)9-4-3-8(15(17)18)5-10(9)11(12,13)14/h3-6H,1-2H3.
What are the key properties of 3-[4-nitro-2-(trifluoromethyl)phenyl]butan-2-one?
3-[4-nitro-2-(trifluoromethyl)phenyl]butan-2-one has a molecular weight of 261.20 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-nitro-2-(trifluoromethyl)phenyl]butan-2-one is sourced from PubChem (CID 55161988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).