methyl 2-amino-5-pyridin-3-yl-4-(trifluoromethyl)benzoate

C14H11F3N2O2 — CID 166626847

IUPACmethyl 2-amino-5-pyridin-3-yl-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2cccnc2)c(C(F)(F)F)cc1N
InChIInChI=1S/C14H11F3N2O2/c1-21-13(20)10-5-9(8-3-2-4-19-7-8)11(6-12(10)18)14(15,16)17/h2-7H,18H2,1H3
InChIKeyHGGRNLRHIXDVRL-UHFFFAOYSA-N
MW296.25 g/mol
LogP3.14
Rot. Bonds2

About methyl 2-amino-5-pyridin-3-yl-4-(trifluoromethyl)benzoate

methyl 2-amino-5-pyridin-3-yl-4-(trifluoromethyl)benzoate (PubChem CID 166626847) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is methyl 2-amino-5-pyridin-3-yl-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-pyridin-3-yl-4-(trifluoromethyl)benzoate
PubChem CID166626847
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Namemethyl 2-amino-5-pyridin-3-yl-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2cccnc2)c(C(F)(F)F)cc1N
InChIInChI=1S/C14H11F3N2O2/c1-21-13(20)10-5-9(8-3-2-4-19-7-8)11(6-12(10)18)14(15,16)17/h2-7H,18H2,1H3
InChIKeyHGGRNLRHIXDVRL-UHFFFAOYSA-N
XLogP3.14
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-pyridin-3-yl-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-amino-5-pyridin-3-yl-4-(trifluoromethyl)benzoate (CID 166626847) is methyl 2-amino-5-pyridin-3-yl-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-amino-5-pyridin-3-yl-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-amino-5-pyridin-3-yl-4-(trifluoromethyl)benzoate is COC(=O)c1cc(-c2cccnc2)c(C(F)(F)F)cc1N.
What is the InChIKey of methyl 2-amino-5-pyridin-3-yl-4-(trifluoromethyl)benzoate?
The InChIKey is HGGRNLRHIXDVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c1-21-13(20)10-5-9(8-3-2-4-19-7-8)11(6-12(10)18)14(15,16)17/h2-7H,18H2,1H3.
What are the key properties of methyl 2-amino-5-pyridin-3-yl-4-(trifluoromethyl)benzoate?
methyl 2-amino-5-pyridin-3-yl-4-(trifluoromethyl)benzoate has a molecular weight of 296.25 g/mol, XLogP of 3.14, 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-pyridin-3-yl-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 166626847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).