methyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate

C15H10F3NO5 — CID 134635343

IUPACmethyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H10F3NO5/c1-23-14(20)12-8-10(4-7-13(12)19(21)22)9-2-5-11(6-3-9)24-15(16,17)18/h2-8H,1H3
InChIKeyFFXPRIQQKCHQOH-UHFFFAOYSA-N
MW341.24 g/mol
LogP3.95
Rot. Bonds4

About methyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate

methyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate (PubChem CID 134635343) has the molecular formula C15H10F3NO5 and a molecular weight of 341.24 g/mol. Its IUPAC name is methyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate
PubChem CID134635343
Molecular FormulaC15H10F3NO5
Molecular Weight341.24 g/mol
Exact Mass341.05
IUPAC Namemethyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H10F3NO5/c1-23-14(20)12-8-10(4-7-13(12)19(21)22)9-2-5-11(6-3-9)24-15(16,17)18/h2-8H,1H3
InChIKeyFFXPRIQQKCHQOH-UHFFFAOYSA-N
XLogP3.95
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-nitro-4-[4-(trifluoromethoxy)phenyl]phenol
CID 53221716
N-methyl-2-nitro-5-(trifluoromethoxy)benzamide
CID 157375550
2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 176548437
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
methyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate
CID 133302543
2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
CID 53417127
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
N,2-dihydroxy-5-[4-(trifluoromethoxy)phenyl]benzamide
CID 118180284
methyl 2-nitro-5-[2-(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenoxy]benzoate
CID 20519122

Frequently Asked Questions

What is the IUPAC name of methyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate?
The IUPAC name of methyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate (CID 134635343) is methyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate.
What is the SMILES notation for methyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate?
The canonical SMILES for methyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate is COC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate?
The InChIKey is FFXPRIQQKCHQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO5/c1-23-14(20)12-8-10(4-7-13(12)19(21)22)9-2-5-11(6-3-9)24-15(16,17)18/h2-8H,1H3.
What are the key properties of methyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate?
methyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate has a molecular weight of 341.24 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate is sourced from PubChem (CID 134635343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).