methyl 4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate

C10H9F5N2O2 — CID 133084575

IUPACmethyl 4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C(F)(F)F)c(CN)c1C(F)F
InChIInChI=1S/C10H9F5N2O2/c1-19-9(18)7-6(8(11)12)4(2-16)5(3-17-7)10(13,14)15/h3,8H,2,16H2,1H3
InChIKeyRISQFNREJWVQJM-UHFFFAOYSA-N
MW284.18 g/mol
LogP2.28
Rot. Bonds3

About methyl 4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate

methyl 4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 133084575) has the molecular formula C10H9F5N2O2 and a molecular weight of 284.18 g/mol. Its IUPAC name is methyl 4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID133084575
Molecular FormulaC10H9F5N2O2
Molecular Weight284.18 g/mol
Exact Mass284.06
IUPAC Namemethyl 4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C(F)(F)F)c(CN)c1C(F)F
InChIInChI=1S/C10H9F5N2O2/c1-19-9(18)7-6(8(11)12)4(2-16)5(3-17-7)10(13,14)15/h3,8H,2,16H2,1H3
InChIKeyRISQFNREJWVQJM-UHFFFAOYSA-N
XLogP2.28
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-amino-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134685827
methyl 4-(difluoromethyl)-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133103914
methyl 3-(aminomethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate
CID 133104277
methyl 2-[3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 133086982
ethyl 4-cyano-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133106098
4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carbaldehyde
CID 118829146
methyl 5-(aminomethyl)-3-bromo-4-(difluoromethyl)pyridine-2-carboxylate
CID 134671855
4-(difluoromethyl)-3-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid
CID 118812541
methyl 3-(difluoromethyl)-4-iodo-5-methylpyridine-2-carboxylate
CID 130086290
methyl 2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate
CID 134671936
methyl 5-cyano-4-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 133106377
methyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134675414

Frequently Asked Questions

What is the IUPAC name of methyl 4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate (CID 133084575) is methyl 4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1ncc(C(F)(F)F)c(CN)c1C(F)F.
What is the InChIKey of methyl 4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is RISQFNREJWVQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F5N2O2/c1-19-9(18)7-6(8(11)12)4(2-16)5(3-17-7)10(13,14)15/h3,8H,2,16H2,1H3.
What are the key properties of methyl 4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate?
methyl 4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 284.18 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 133084575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).