ethyl 5-(aminomethyl)-4-(difluoromethyl)-6-iodopyridine-3-carboxylate

C10H11F2IN2O2 — CID 133100682

IUPACethyl 5-(aminomethyl)-4-(difluoromethyl)-6-iodopyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(I)c(CN)c1C(F)F
InChIInChI=1S/C10H11F2IN2O2/c1-2-17-10(16)6-4-15-9(13)5(3-14)7(6)8(11)12/h4,8H,2-3,14H2,1H3
InChIKeyMIVAEZJFSNLKLX-UHFFFAOYSA-N
MW356.11 g/mol
LogP2.26
Rot. Bonds4

About ethyl 5-(aminomethyl)-4-(difluoromethyl)-6-iodopyridine-3-carboxylate

ethyl 5-(aminomethyl)-4-(difluoromethyl)-6-iodopyridine-3-carboxylate (PubChem CID 133100682) has the molecular formula C10H11F2IN2O2 and a molecular weight of 356.11 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-4-(difluoromethyl)-6-iodopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-4-(difluoromethyl)-6-iodopyridine-3-carboxylate
PubChem CID133100682
Molecular FormulaC10H11F2IN2O2
Molecular Weight356.11 g/mol
Exact Mass355.98
IUPAC Nameethyl 5-(aminomethyl)-4-(difluoromethyl)-6-iodopyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(I)c(CN)c1C(F)F
InChIInChI=1S/C10H11F2IN2O2/c1-2-17-10(16)6-4-15-9(13)5(3-14)7(6)8(11)12/h4,8H,2-3,14H2,1H3
InChIKeyMIVAEZJFSNLKLX-UHFFFAOYSA-N
XLogP2.26
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.11
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(aminomethyl)-5-(difluoromethyl)-6-iodopyridine-3-carboxylate
CID 133100691
ethyl 5-(aminomethyl)-4-(difluoromethyl)-2-iodopyridine-3-carboxylate
CID 133100784
ethyl 6-bromo-5-(bromomethyl)-4-(difluoromethyl)pyridine-3-carboxylate
CID 134667767
ethyl 6-(aminomethyl)-5-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134675420
ethyl 5-(difluoromethyl)-6-iodo-4-nitropyridine-3-carboxylate
CID 133101571
ethyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133100614
[4-(difluoromethyl)-2-iodo-5-methyl-3-pyridinyl]methanamine
CID 130085961
2-[5-(aminomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
CID 133101298
ethyl 6-(aminomethyl)-4-bromo-5-(difluoromethyl)pyridine-3-carboxylate
CID 134671858
ethyl 6-(aminomethyl)-4-chloro-5-(difluoromethyl)pyridine-3-carboxylate
CID 134671019
methyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134675414
ethyl 4-chloro-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 134669516

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-4-(difluoromethyl)-6-iodopyridine-3-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-4-(difluoromethyl)-6-iodopyridine-3-carboxylate (CID 133100682) is ethyl 5-(aminomethyl)-4-(difluoromethyl)-6-iodopyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-4-(difluoromethyl)-6-iodopyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-4-(difluoromethyl)-6-iodopyridine-3-carboxylate is CCOC(=O)c1cnc(I)c(CN)c1C(F)F.
What is the InChIKey of ethyl 5-(aminomethyl)-4-(difluoromethyl)-6-iodopyridine-3-carboxylate?
The InChIKey is MIVAEZJFSNLKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2IN2O2/c1-2-17-10(16)6-4-15-9(13)5(3-14)7(6)8(11)12/h4,8H,2-3,14H2,1H3.
What are the key properties of ethyl 5-(aminomethyl)-4-(difluoromethyl)-6-iodopyridine-3-carboxylate?
ethyl 5-(aminomethyl)-4-(difluoromethyl)-6-iodopyridine-3-carboxylate has a molecular weight of 356.11 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-4-(difluoromethyl)-6-iodopyridine-3-carboxylate is sourced from PubChem (CID 133100682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).