methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-3-(trifluoromethyl)-2-pyridinyl]acetate

C11H11F5N2O2 — CID 133086983

IUPACmethyl 2-[5-(aminomethyl)-4-(difluoromethyl)-3-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1ncc(CN)c(C(F)F)c1C(F)(F)F
InChIInChI=1S/C11H11F5N2O2/c1-20-7(19)2-6-9(11(14,15)16)8(10(12)13)5(3-17)4-18-6/h4,10H,2-3,17H2,1H3
InChIKeyZUSULIIUWGLSKE-UHFFFAOYSA-N
MW298.21 g/mol
LogP2.21
Rot. Bonds4

About methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-3-(trifluoromethyl)-2-pyridinyl]acetate

methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-3-(trifluoromethyl)-2-pyridinyl]acetate (PubChem CID 133086983) has the molecular formula C11H11F5N2O2 and a molecular weight of 298.21 g/mol. Its IUPAC name is methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-3-(trifluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(aminomethyl)-4-(difluoromethyl)-3-(trifluoromethyl)-2-pyridinyl]acetate
PubChem CID133086983
Molecular FormulaC11H11F5N2O2
Molecular Weight298.21 g/mol
Exact Mass298.07
IUPAC Namemethyl 2-[5-(aminomethyl)-4-(difluoromethyl)-3-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1ncc(CN)c(C(F)F)c1C(F)(F)F
InChIInChI=1S/C11H11F5N2O2/c1-20-7(19)2-6-9(11(14,15)16)8(10(12)13)5(3-17)4-18-6/h4,10H,2-3,17H2,1H3
InChIKeyZUSULIIUWGLSKE-UHFFFAOYSA-N
XLogP2.21
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[5-amino-3-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 134669740
methyl 2-[3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 133086982
methyl 2-[5-(difluoromethyl)-4-methyl-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 171029227
methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134671472
methyl 2-[6-(aminomethyl)-4-(difluoromethyl)-5-methoxy-3-pyridinyl]acetate
CID 133085269
ethyl 2-[4-(difluoromethyl)-5-methyl-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 171029305
methyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134682211
methyl 2-[6-(difluoromethyl)-4-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 133103864
methyl 2-[6-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
CID 133101974
methyl 2-[5-amino-4-(difluoromethyl)-3-fluoro-2-pyridinyl]acetate
CID 134669289
methyl 2-[3-(aminomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 133086990
methyl 2-[4-amino-5-(aminomethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 133086377

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-3-(trifluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-3-(trifluoromethyl)-2-pyridinyl]acetate (CID 133086983) is methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-3-(trifluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-3-(trifluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-3-(trifluoromethyl)-2-pyridinyl]acetate is COC(=O)Cc1ncc(CN)c(C(F)F)c1C(F)(F)F.
What is the InChIKey of methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-3-(trifluoromethyl)-2-pyridinyl]acetate?
The InChIKey is ZUSULIIUWGLSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F5N2O2/c1-20-7(19)2-6-9(11(14,15)16)8(10(12)13)5(3-17)4-18-6/h4,10H,2-3,17H2,1H3.
What are the key properties of methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-3-(trifluoromethyl)-2-pyridinyl]acetate?
methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-3-(trifluoromethyl)-2-pyridinyl]acetate has a molecular weight of 298.21 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(aminomethyl)-4-(difluoromethyl)-3-(trifluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 133086983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).