[2-nitro-4-(trifluoromethyl)phenyl]methyl acetate

C10H8F3NO4 — CID 68825906

IUPAC[2-nitro-4-(trifluoromethyl)phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8F3NO4/c1-6(15)18-5-7-2-3-8(10(11,12)13)4-9(7)14(16)17/h2-4H,5H2,1H3
InChIKeyYWHXGXYUNZUFQV-UHFFFAOYSA-N
MW263.17 g/mol
LogP2.68
Rot. Bonds3

About [2-nitro-4-(trifluoromethyl)phenyl]methyl acetate

[2-nitro-4-(trifluoromethyl)phenyl]methyl acetate (PubChem CID 68825906) has the molecular formula C10H8F3NO4 and a molecular weight of 263.17 g/mol. Its IUPAC name is [2-nitro-4-(trifluoromethyl)phenyl]methyl acetate.

Molecular Properties

Compound Name[2-nitro-4-(trifluoromethyl)phenyl]methyl acetate
PubChem CID68825906
Molecular FormulaC10H8F3NO4
Molecular Weight263.17 g/mol
Exact Mass263.04
IUPAC Name[2-nitro-4-(trifluoromethyl)phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8F3NO4/c1-6(15)18-5-7-2-3-8(10(11,12)13)4-9(7)14(16)17/h2-4H,5H2,1H3
InChIKeyYWHXGXYUNZUFQV-UHFFFAOYSA-N
XLogP2.68
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one
CID 63198876
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
[2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate
CID 18509880
[2-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide
CID 162542413
(E)-2-acetamido-3-[4-[[2-nitro-4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 6209796
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
(E)-2-acetamido-3-[3-[[2-nitro-4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 6209797
(5-methoxy-2-nitrophenyl)methyl acetate
CID 70659279
methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate
CID 171238261
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096

Frequently Asked Questions

What is the IUPAC name of [2-nitro-4-(trifluoromethyl)phenyl]methyl acetate?
The IUPAC name of [2-nitro-4-(trifluoromethyl)phenyl]methyl acetate (CID 68825906) is [2-nitro-4-(trifluoromethyl)phenyl]methyl acetate.
What is the SMILES notation for [2-nitro-4-(trifluoromethyl)phenyl]methyl acetate?
The canonical SMILES for [2-nitro-4-(trifluoromethyl)phenyl]methyl acetate is CC(=O)OCc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [2-nitro-4-(trifluoromethyl)phenyl]methyl acetate?
The InChIKey is YWHXGXYUNZUFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO4/c1-6(15)18-5-7-2-3-8(10(11,12)13)4-9(7)14(16)17/h2-4H,5H2,1H3.
What are the key properties of [2-nitro-4-(trifluoromethyl)phenyl]methyl acetate?
[2-nitro-4-(trifluoromethyl)phenyl]methyl acetate has a molecular weight of 263.17 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-4-(trifluoromethyl)phenyl]methyl acetate is sourced from PubChem (CID 68825906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).