methyl 4-[[6-(aminomethyl)-3-pyridinyl]amino]-3-(trifluoromethyl)benzoate

C15H14F3N3O2 — CID 67543512

IUPACmethyl 4-[[6-(aminomethyl)-3-pyridinyl]amino]-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(CN)nc2)c(C(F)(F)F)c1
InChIInChI=1S/C15H14F3N3O2/c1-23-14(22)9-2-5-13(12(6-9)15(16,17)18)21-11-4-3-10(7-19)20-8-11/h2-6,8,21H,7,19H2,1H3
InChIKeyBDRBINLOLDZWMN-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.09
Rot. Bonds4

About methyl 4-[[6-(aminomethyl)-3-pyridinyl]amino]-3-(trifluoromethyl)benzoate

methyl 4-[[6-(aminomethyl)-3-pyridinyl]amino]-3-(trifluoromethyl)benzoate (PubChem CID 67543512) has the molecular formula C15H14F3N3O2 and a molecular weight of 325.29 g/mol. Its IUPAC name is methyl 4-[[6-(aminomethyl)-3-pyridinyl]amino]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(aminomethyl)-3-pyridinyl]amino]-3-(trifluoromethyl)benzoate
PubChem CID67543512
Molecular FormulaC15H14F3N3O2
Molecular Weight325.29 g/mol
Exact Mass325.10
IUPAC Namemethyl 4-[[6-(aminomethyl)-3-pyridinyl]amino]-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(CN)nc2)c(C(F)(F)F)c1
InChIInChI=1S/C15H14F3N3O2/c1-23-14(22)9-2-5-13(12(6-9)15(16,17)18)21-11-4-3-10(7-19)20-8-11/h2-6,8,21H,7,19H2,1H3
InChIKeyBDRBINLOLDZWMN-UHFFFAOYSA-N
XLogP3.09
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(aminomethyl)-3-pyridinyl]amino]-3-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-[[6-(aminomethyl)-3-pyridinyl]amino]-3-(trifluoromethyl)benzoate (CID 67543512) is methyl 4-[[6-(aminomethyl)-3-pyridinyl]amino]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-[[6-(aminomethyl)-3-pyridinyl]amino]-3-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-[[6-(aminomethyl)-3-pyridinyl]amino]-3-(trifluoromethyl)benzoate is COC(=O)c1ccc(Nc2ccc(CN)nc2)c(C(F)(F)F)c1.
What is the InChIKey of methyl 4-[[6-(aminomethyl)-3-pyridinyl]amino]-3-(trifluoromethyl)benzoate?
The InChIKey is BDRBINLOLDZWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2/c1-23-14(22)9-2-5-13(12(6-9)15(16,17)18)21-11-4-3-10(7-19)20-8-11/h2-6,8,21H,7,19H2,1H3.
What are the key properties of methyl 4-[[6-(aminomethyl)-3-pyridinyl]amino]-3-(trifluoromethyl)benzoate?
methyl 4-[[6-(aminomethyl)-3-pyridinyl]amino]-3-(trifluoromethyl)benzoate has a molecular weight of 325.29 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(aminomethyl)-3-pyridinyl]amino]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 67543512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).