methyl 3-[3-amino-5-(trifluoromethyl)phenyl]benzoate

C15H12F3NO2 — CID 171392128

IUPACmethyl 3-[3-amino-5-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(N)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H12F3NO2/c1-21-14(20)10-4-2-3-9(5-10)11-6-12(15(16,17)18)8-13(19)7-11/h2-8H,19H2,1H3
InChIKeyLAHMFFYEFYTFKJ-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.74
Rot. Bonds2

About methyl 3-[3-amino-5-(trifluoromethyl)phenyl]benzoate

methyl 3-[3-amino-5-(trifluoromethyl)phenyl]benzoate (PubChem CID 171392128) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is methyl 3-[3-amino-5-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-5-(trifluoromethyl)phenyl]benzoate
PubChem CID171392128
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Namemethyl 3-[3-amino-5-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(N)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H12F3NO2/c1-21-14(20)10-4-2-3-9(5-10)11-6-12(15(16,17)18)8-13(19)7-11/h2-8H,19H2,1H3
InChIKeyLAHMFFYEFYTFKJ-UHFFFAOYSA-N
XLogP3.74
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 3-amino-5-(3-hydroxyphenyl)benzoate
CID 164888360
methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate
CID 75488414
methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724
methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 177007637
methyl 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 53356057
methyl 3-(2-amino-4-pyridinyl)benzoate
CID 82556028
methyl 3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)benzoate
CID 75488208
methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
CID 66511365
methyl 2-amino-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134634074
dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
CID 11404679
methyl 3-pyridin-4-ylbenzoate
CID 5152687

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-5-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 3-[3-amino-5-(trifluoromethyl)phenyl]benzoate (CID 171392128) is methyl 3-[3-amino-5-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 3-[3-amino-5-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 3-[3-amino-5-(trifluoromethyl)phenyl]benzoate is COC(=O)c1cccc(-c2cc(N)cc(C(F)(F)F)c2)c1.
What is the InChIKey of methyl 3-[3-amino-5-(trifluoromethyl)phenyl]benzoate?
The InChIKey is LAHMFFYEFYTFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c1-21-14(20)10-4-2-3-9(5-10)11-6-12(15(16,17)18)8-13(19)7-11/h2-8H,19H2,1H3.
What are the key properties of methyl 3-[3-amino-5-(trifluoromethyl)phenyl]benzoate?
methyl 3-[3-amino-5-(trifluoromethyl)phenyl]benzoate has a molecular weight of 295.26 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-5-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 171392128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).