methyl 3-(aminomethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate

C9H9F3N2O2 — CID 133104277

IUPACmethyl 3-(aminomethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(F)c(C(F)F)c1CN
InChIInChI=1S/C9H9F3N2O2/c1-16-9(15)7-4(2-13)6(8(11)12)5(10)3-14-7/h3,8H,2,13H2,1H3
InChIKeyNAIVPWPQMVVQGG-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.40
Rot. Bonds3

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

methyl 3-(aminomethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate (PubChem CID 133104277) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate
PubChem CID133104277
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Namemethyl 3-(aminomethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(F)c(C(F)F)c1CN
InChIInChI=1S/C9H9F3N2O2/c1-16-9(15)7-4(2-13)6(8(11)12)5(10)3-14-7/h3,8H,2,13H2,1H3
InChIKeyNAIVPWPQMVVQGG-UHFFFAOYSA-N
XLogP1.40
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(chloromethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate
CID 130082369
methyl 4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133084575
methyl 3-(difluoromethyl)-5-fluoro-4-methoxypyridine-2-carboxylate
CID 133105353
methyl 2-(aminomethyl)-3-(difluoromethyl)-5-fluoropyridine-4-carboxylate
CID 133104155
methyl 5-(aminomethyl)-3-bromo-4-(difluoromethyl)pyridine-2-carboxylate
CID 134671855
methyl 6-(aminomethyl)-3-(difluoromethyl)-4-fluoropyridine-2-carboxylate
CID 133104484
methyl 3-amino-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate
CID 130104314
methyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134675414
methyl 5-(aminomethyl)-3-fluoropyridine-2-carboxylate
CID 117275720
methyl 5-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 130096508
methyl 3-(difluoromethyl)-4-iodo-5-methylpyridine-2-carboxylate
CID 130086290
methyl 4-(difluoromethyl)-5-fluoro-2-methoxypyridine-3-carboxylate
CID 133105528

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate?
The IUPAC name of methyl 3-(aminomethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate (CID 133104277) is methyl 3-(aminomethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(aminomethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate?
The canonical SMILES for methyl 3-(aminomethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate is COC(=O)c1ncc(F)c(C(F)F)c1CN.
What is the InChIKey of methyl 3-(aminomethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate?
The InChIKey is NAIVPWPQMVVQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-16-9(15)7-4(2-13)6(8(11)12)5(10)3-14-7/h3,8H,2,13H2,1H3.
What are the key properties of methyl 3-(aminomethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate?
methyl 3-(aminomethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate has a molecular weight of 234.18 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carboxylate is sourced from PubChem (CID 133104277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).