methyl 3-amino-2-[methyl(3,3,3-trifluoropropyl)amino]benzoate

C12H15F3N2O2 — CID 112579168

IUPACmethyl 3-amino-2-[methyl(3,3,3-trifluoropropyl)amino]benzoate
SMILESCOC(=O)c1cccc(N)c1N(C)CCC(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-17(7-6-12(13,14)15)10-8(11(18)19-2)4-3-5-9(10)16/h3-5H,6-7,16H2,1-2H3
InChIKeySNOMHYXBUDCMPN-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.44
Rot. Bonds4

About methyl 3-amino-2-[methyl(3,3,3-trifluoropropyl)amino]benzoate

methyl 3-amino-2-[methyl(3,3,3-trifluoropropyl)amino]benzoate (PubChem CID 112579168) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is methyl 3-amino-2-[methyl(3,3,3-trifluoropropyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[methyl(3,3,3-trifluoropropyl)amino]benzoate
PubChem CID112579168
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Namemethyl 3-amino-2-[methyl(3,3,3-trifluoropropyl)amino]benzoate
SMILESCOC(=O)c1cccc(N)c1N(C)CCC(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-17(7-6-12(13,14)15)10-8(11(18)19-2)4-3-5-9(10)16/h3-5H,6-7,16H2,1-2H3
InChIKeySNOMHYXBUDCMPN-UHFFFAOYSA-N
XLogP2.44
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.44
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 3-amino-2-[methyl(pyridin-4-ylmethyl)amino]benzoate
CID 115934191
methyl 3-amino-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoate
CID 106917760
methyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate
CID 112578178
methyl 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate
CID 115934745
methyl 3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 112578605
methyl 3-amino-2-(4-ethyl-N-methylanilino)benzoate
CID 115934758
methyl 3-amino-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate
CID 115934324
methyl 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate
CID 112663527
methyl 3-amino-2-[(2-amino-2-oxoethyl)-ethylamino]benzoate
CID 103103931
methyl 3-amino-2-(N-ethyl-4-fluoroanilino)benzoate
CID 115934783
methyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate
CID 112579053
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[methyl(3,3,3-trifluoropropyl)amino]benzoate?
The IUPAC name of methyl 3-amino-2-[methyl(3,3,3-trifluoropropyl)amino]benzoate (CID 112579168) is methyl 3-amino-2-[methyl(3,3,3-trifluoropropyl)amino]benzoate.
What is the SMILES notation for methyl 3-amino-2-[methyl(3,3,3-trifluoropropyl)amino]benzoate?
The canonical SMILES for methyl 3-amino-2-[methyl(3,3,3-trifluoropropyl)amino]benzoate is COC(=O)c1cccc(N)c1N(C)CCC(F)(F)F.
What is the InChIKey of methyl 3-amino-2-[methyl(3,3,3-trifluoropropyl)amino]benzoate?
The InChIKey is SNOMHYXBUDCMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-17(7-6-12(13,14)15)10-8(11(18)19-2)4-3-5-9(10)16/h3-5H,6-7,16H2,1-2H3.
What are the key properties of methyl 3-amino-2-[methyl(3,3,3-trifluoropropyl)amino]benzoate?
methyl 3-amino-2-[methyl(3,3,3-trifluoropropyl)amino]benzoate has a molecular weight of 276.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[methyl(3,3,3-trifluoropropyl)amino]benzoate is sourced from PubChem (CID 112579168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).