methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate

C10H5F6NO4 — CID 134645801

IUPACmethyl 3-nitro-2,5-bis(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)cc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C10H5F6NO4/c1-21-8(18)5-2-4(9(11,12)13)3-6(17(19)20)7(5)10(14,15)16/h2-3H,1H3
InChIKeyPYXJJNCETBQGKU-UHFFFAOYSA-N
MW317.14 g/mol
LogP3.42
Rot. Bonds2

About methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate

methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate (PubChem CID 134645801) has the molecular formula C10H5F6NO4 and a molecular weight of 317.14 g/mol. Its IUPAC name is methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-2,5-bis(trifluoromethyl)benzoate
PubChem CID134645801
Molecular FormulaC10H5F6NO4
Molecular Weight317.14 g/mol
Exact Mass317.01
IUPAC Namemethyl 3-nitro-2,5-bis(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)cc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C10H5F6NO4/c1-21-8(18)5-2-4(9(11,12)13)3-6(17(19)20)7(5)10(14,15)16/h2-3H,1H3
InChIKeyPYXJJNCETBQGKU-UHFFFAOYSA-N
XLogP3.42
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 53.42
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'}

Analyze methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-nitro-2,3-bis(trifluoromethyl)benzoate
CID 134649515
methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 167314017
methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate
CID 15109491
1-[5-methoxy-3-nitro-2-(trifluoromethyl)phenyl]ethanone
CID 171026031
methyl 3-cyano-5-nitro-2-(trifluoromethyl)benzoate
CID 134648248
methyl 1-hydroxy-4-nitro-7-(trifluoromethyl)naphthalene-2-carboxylate
CID 142755009
methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 58376260
ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate
CID 135079157
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
CID 137332547
methyl 5-nitro-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133097202

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate (CID 134645801) is methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)cc([N+](=O)[O-])c1C(F)(F)F.
What is the InChIKey of methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate?
The InChIKey is PYXJJNCETBQGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F6NO4/c1-21-8(18)5-2-4(9(11,12)13)3-6(17(19)20)7(5)10(14,15)16/h2-3H,1H3.
What are the key properties of methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate?
methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate has a molecular weight of 317.14 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 134645801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).