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

C12H12F3NO4 — CID 137332547

IUPACmethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(C)(C)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12F3NO4/c1-11(2,10(17)20-3)8-5-4-7(12(13,14)15)6-9(8)16(18)19/h4-6H,1-3H3
InChIKeyGGWGUIPZTFRPAZ-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.06
Rot. Bonds3

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

methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate (PubChem CID 137332547) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
PubChem CID137332547
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Namemethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(C)(C)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12F3NO4/c1-11(2,10(17)20-3)8-5-4-7(12(13,14)15)6-9(8)16(18)19/h4-6H,1-3H3
InChIKeyGGWGUIPZTFRPAZ-UHFFFAOYSA-N
XLogP3.06
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 53.06
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

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CID 2914645
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3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one
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N-methyl-2-nitro-4-(trifluoromethyl)benzamide
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2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal
CID 10683913
2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 62818914
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
methanol;1-methoxy-3-methyl-2-nitro-4-(trifluoromethyl)benzene;1-methoxy-2-nitro-4-(trifluoromethyl)benzene
CID 159678987
methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
CID 6932515

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate (CID 137332547) is methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate is COC(=O)C(C)(C)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is GGWGUIPZTFRPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-11(2,10(17)20-3)8-5-4-7(12(13,14)15)6-9(8)16(18)19/h4-6H,1-3H3.
What are the key properties of methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate?
methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 291.23 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 137332547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).