1-[3-methyl-4-nitro-5-(trifluoromethyl)phenyl]ethanone

C10H8F3NO3 — CID 171026360

IUPAC1-[3-methyl-4-nitro-5-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(C)c([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C10H8F3NO3/c1-5-3-7(6(2)15)4-8(10(11,12)13)9(5)14(16)17/h3-4H,1-2H3
InChIKeyJZMNQJBKSMFGRQ-UHFFFAOYSA-N
MW247.17 g/mol
LogP3.12
Rot. Bonds2

About 1-[3-methyl-4-nitro-5-(trifluoromethyl)phenyl]ethanone

1-[3-methyl-4-nitro-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 171026360) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is 1-[3-methyl-4-nitro-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-methyl-4-nitro-5-(trifluoromethyl)phenyl]ethanone
PubChem CID171026360
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name1-[3-methyl-4-nitro-5-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(C)c([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C10H8F3NO3/c1-5-3-7(6(2)15)4-8(10(11,12)13)9(5)14(16)17/h3-4H,1-2H3
InChIKeyJZMNQJBKSMFGRQ-UHFFFAOYSA-N
XLogP3.12
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 53.12
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

1-(3-amino-5-methyl-4-nitrophenyl)ethanone
CID 171023644
1-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 121399584
1-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 170996803
1-[5-ethyl-2-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171033859
1-[3-hydroxy-2-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171027597
1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene
CID 121234506
1-[3,4-dichloro-5-(trifluoromethyl)phenyl]ethanone
CID 70700251
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone
CID 171007567
4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile
CID 131623525
4-acetyl-2-methyl-6-nitrobenzaldehyde
CID 171013079
1-[2-hydroxy-4-nitro-6-(trifluoromethyl)phenyl]ethanone
CID 171027513

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-nitro-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-methyl-4-nitro-5-(trifluoromethyl)phenyl]ethanone (CID 171026360) is 1-[3-methyl-4-nitro-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-methyl-4-nitro-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-methyl-4-nitro-5-(trifluoromethyl)phenyl]ethanone is CC(=O)c1cc(C)c([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 1-[3-methyl-4-nitro-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is JZMNQJBKSMFGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c1-5-3-7(6(2)15)4-8(10(11,12)13)9(5)14(16)17/h3-4H,1-2H3.
What are the key properties of 1-[3-methyl-4-nitro-5-(trifluoromethyl)phenyl]ethanone?
1-[3-methyl-4-nitro-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 247.17 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-nitro-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171026360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).