methyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate

C16H11F3N2O2 — CID 11965699

IUPACmethyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(C#N)cc2)c(C(F)(F)F)cc1N
InChIInChI=1S/C16H11F3N2O2/c1-23-15(22)12-6-11(10-4-2-9(8-20)3-5-10)13(7-14(12)21)16(17,18)19/h2-7H,21H2,1H3
InChIKeyMWAIPFREUUSUTB-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.61
Rot. Bonds2

About methyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate

methyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate (PubChem CID 11965699) has the molecular formula C16H11F3N2O2 and a molecular weight of 320.27 g/mol. Its IUPAC name is methyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate
PubChem CID11965699
Molecular FormulaC16H11F3N2O2
Molecular Weight320.27 g/mol
Exact Mass320.08
IUPAC Namemethyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(C#N)cc2)c(C(F)(F)F)cc1N
InChIInChI=1S/C16H11F3N2O2/c1-23-15(22)12-6-11(10-4-2-9(8-20)3-5-10)13(7-14(12)21)16(17,18)19/h2-7H,21H2,1H3
InChIKeyMWAIPFREUUSUTB-UHFFFAOYSA-N
XLogP3.61
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.61
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 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate
CID 67976976
methyl 5-cyano-2-(trifluoromethyl)benzoate
CID 71060125
methyl 2-amino-5-(4-cyanophenyl)pyridine-4-carboxylate
CID 172649602
methyl 5-(4-cyanophenyl)-4-fluoro-2-methoxybenzoate
CID 163395746
methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate
CID 67254453
methyl 3-amino-5-(4-cyanophenyl)thiophene-2-carboxylate
CID 11994774
methyl 3-amino-10-[2,4-bis(trifluoromethyl)phenyl]triphenylene-2-carboxylate
CID 162717121
methyl 3-amino-7-[2,4-bis(trifluoromethyl)phenyl]triphenylene-2-carboxylate
CID 162717110
4-[3-(trifluoromethyl)naphthalen-2-yl]benzonitrile
CID 165178293
methyl 2-amino-5-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate
CID 160708005
methyl 5-(aminomethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134645755
ethane;methyl 2-amino-4-(4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoate
CID 156797681

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate (CID 11965699) is methyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate is COC(=O)c1cc(-c2ccc(C#N)cc2)c(C(F)(F)F)cc1N.
What is the InChIKey of methyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate?
The InChIKey is MWAIPFREUUSUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O2/c1-23-15(22)12-6-11(10-4-2-9(8-20)3-5-10)13(7-14(12)21)16(17,18)19/h2-7H,21H2,1H3.
What are the key properties of methyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate?
methyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate has a molecular weight of 320.27 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 11965699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).