fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane

C11H13F4NO4 — CID 159234474

IUPACfluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CF.COC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO4.C2H3F3.CH3F/c1-13-8(10)6-4-2-3-5-7(6)9(11)12;1-2(3,4)5;1-2/h2-5H,1H3;1H3;1H3
InChIKeyKTHLLFWBFZNQOR-UHFFFAOYSA-N
MW299.22 g/mol
LogP3.54
Rot. Bonds2

About fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane

fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane (PubChem CID 159234474) has the molecular formula C11H13F4NO4 and a molecular weight of 299.22 g/mol. Its IUPAC name is fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane.

Molecular Properties

Compound Namefluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
PubChem CID159234474
Molecular FormulaC11H13F4NO4
Molecular Weight299.22 g/mol
Exact Mass299.08
IUPAC Namefluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CF.COC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO4.C2H3F3.CH3F/c1-13-8(10)6-4-2-3-5-7(6)9(11)12;1-2(3,4)5;1-2/h2-5H,1H3;1H3;1H3
InChIKeyKTHLLFWBFZNQOR-UHFFFAOYSA-N
XLogP3.54
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 53.54
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

methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
(3-hydroxy-2,3-dimethylbutan-2-yl) 2-nitrobenzoate
CID 11032833
methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 12618654
methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate
CID 143994385
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
methyl 2-[(2-nitrophenyl)methylideneamino]benzoate
CID 11055192
2-hydroxy-2-methyl-1-(2-nitrophenyl)propan-1-one
CID 54210618
sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
methyl 2-nitro-6-(trifluoromethyl)benzoate
CID 46311175

Frequently Asked Questions

What is the IUPAC name of fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane?
The IUPAC name of fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane (CID 159234474) is fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane.
What is the SMILES notation for fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane?
The canonical SMILES for fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane is CC(F)(F)F.CF.COC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane?
The InChIKey is KTHLLFWBFZNQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4.C2H3F3.CH3F/c1-13-8(10)6-4-2-3-5-7(6)9(11)12;1-2(3,4)5;1-2/h2-5H,1H3;1H3;1H3.
What are the key properties of fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane?
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane has a molecular weight of 299.22 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane is sourced from PubChem (CID 159234474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).