methyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate

C15H12F3NO3 — CID 168665377

IUPACmethyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate
SMILESCOC(=O)c1cc(N)ccc1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C15H12F3NO3/c1-21-14(20)12-8-9(19)6-7-10(12)11-4-2-3-5-13(11)22-15(16,17)18/h2-8H,19H2,1H3
InChIKeySVHLBZUUJORDDW-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.62
Rot. Bonds3

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

methyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate (PubChem CID 168665377) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is methyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate
PubChem CID168665377
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Namemethyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate
SMILESCOC(=O)c1cc(N)ccc1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C15H12F3NO3/c1-21-14(20)12-8-9(19)6-7-10(12)11-4-2-3-5-13(11)22-15(16,17)18/h2-8H,19H2,1H3
InChIKeySVHLBZUUJORDDW-UHFFFAOYSA-N
XLogP3.62
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-2-(2-ethoxyphenyl)benzoate
CID 168665379
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
methyl 4-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 134635550
methyl 3-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 134635680
1-[2-[2-(trifluoromethoxy)phenyl]phenyl]ethanone
CID 16768650
methyl 2-(2-methoxyphenyl)-5-methylbenzoate
CID 11844440
4-fluoro-3-[2-(trifluoromethoxy)phenyl]aniline
CID 112694311
methyl 6-chloro-5-[2-(trifluoromethoxy)phenyl]pyridine-2-carboxylate
CID 134635647
methyl 3-nitro-4-[2-(trifluoromethoxy)phenyl]benzoate
CID 134634430
5-chloro-2-[2-(trifluoromethoxy)phenyl]benzoic acid
CID 103694050
methyl 5-fluoro-3-[2-(trifluoromethoxy)phenyl]pyridine-2-carboxylate
CID 133089142
methyl 2-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134633894

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate?
The IUPAC name of methyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate (CID 168665377) is methyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate.
What is the SMILES notation for methyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate?
The canonical SMILES for methyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate is COC(=O)c1cc(N)ccc1-c1ccccc1OC(F)(F)F.
What is the InChIKey of methyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate?
The InChIKey is SVHLBZUUJORDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3/c1-21-14(20)12-8-9(19)6-7-10(12)11-4-2-3-5-13(11)22-15(16,17)18/h2-8H,19H2,1H3.
What are the key properties of methyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate?
methyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate has a molecular weight of 311.26 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate is sourced from PubChem (CID 168665377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).