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

C11H11F5N2O2 — CID 133086982

IUPACmethyl 2-[3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1ncc(C(F)(F)F)c(C(F)F)c1CN
InChIInChI=1S/C11H11F5N2O2/c1-20-8(19)2-7-5(3-17)9(10(12)13)6(4-18-7)11(14,15)16/h4,10H,2-3,17H2,1H3
InChIKeyLGDLRVMQXMQMIY-UHFFFAOYSA-N
MW298.21 g/mol
LogP2.21
Rot. Bonds4

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

methyl 2-[3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate (PubChem CID 133086982) has the molecular formula C11H11F5N2O2 and a molecular weight of 298.21 g/mol. Its IUPAC name is methyl 2-[3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
PubChem CID133086982
Molecular FormulaC11H11F5N2O2
Molecular Weight298.21 g/mol
Exact Mass298.07
IUPAC Namemethyl 2-[3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1ncc(C(F)(F)F)c(C(F)F)c1CN
InChIInChI=1S/C11H11F5N2O2/c1-20-8(19)2-7-5(3-17)9(10(12)13)6(4-18-7)11(14,15)16/h4,10H,2-3,17H2,1H3
InChIKeyLGDLRVMQXMQMIY-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-(aminomethyl)-4-(difluoromethyl)-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 133086983
methyl 2-[5-amino-3-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 134669740
methyl 2-[2-cyano-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 133106136
methyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-methyl-2-pyridinyl]acetate
CID 133084308
methyl 2-[3-(aminomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 133084710
methyl 4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133084575
methyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134682211
methyl 2-[6-(aminomethyl)-4-(difluoromethyl)-5-methoxy-3-pyridinyl]acetate
CID 133085269
[2-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]methanol
CID 118837003
methyl 2-[5-amino-4-(difluoromethyl)-3-fluoro-2-pyridinyl]acetate
CID 134669289
methyl 2-[3,5-dichloro-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134683841
methyl 2-[3-(chloromethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate
CID 133099014

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate (CID 133086982) is methyl 2-[3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate is COC(=O)Cc1ncc(C(F)(F)F)c(C(F)F)c1CN.
What is the InChIKey of methyl 2-[3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate?
The InChIKey is LGDLRVMQXMQMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F5N2O2/c1-20-8(19)2-7-5(3-17)9(10(12)13)6(4-18-7)11(14,15)16/h4,10H,2-3,17H2,1H3.
What are the key properties of methyl 2-[3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate?
methyl 2-[3-(aminomethyl)-4-(difluoromethyl)-5-(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-[3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 133086982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).