2-[5-(aminomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid

C9H9F2IN2O2 — CID 133101298

IUPAC2-[5-(aminomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
SMILESNCc1c(I)ncc(CC(=O)O)c1C(F)F
InChIInChI=1S/C9H9F2IN2O2/c10-8(11)7-4(1-6(15)16)3-14-9(12)5(7)2-13/h3,8H,1-2,13H2,(H,15,16)
InChIKeyKCZONWFSVLNRFV-UHFFFAOYSA-N
MW342.08 g/mol
LogP1.71
Rot. Bonds4

About 2-[5-(aminomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid

2-[5-(aminomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid (PubChem CID 133101298) has the molecular formula C9H9F2IN2O2 and a molecular weight of 342.08 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-(aminomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
PubChem CID133101298
Molecular FormulaC9H9F2IN2O2
Molecular Weight342.08 g/mol
Exact Mass341.97
IUPAC Name2-[5-(aminomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
SMILESNCc1c(I)ncc(CC(=O)O)c1C(F)F
InChIInChI=1S/C9H9F2IN2O2/c10-8(11)7-4(1-6(15)16)3-14-9(12)5(7)2-13/h3,8H,1-2,13H2,(H,15,16)
InChIKeyKCZONWFSVLNRFV-UHFFFAOYSA-N
XLogP1.71
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.08
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[4-(difluoromethyl)-6-fluoro-5-iodo-3-pyridinyl]acetic acid
CID 130080364
5-(aminomethyl)-4-(difluoromethyl)-6-iodopyridin-3-amine
CID 130105277
2-[4-bromo-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
CID 130068481
2-[5-(aminomethyl)-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetic acid
CID 133101306
2-[5-(aminomethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134668988
[4-(difluoromethyl)-2-iodo-5-methyl-3-pyridinyl]methanamine
CID 130085961
ethyl 5-(aminomethyl)-4-(difluoromethyl)-6-iodopyridine-3-carboxylate
CID 133100682
ethyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133100614
5-(aminomethyl)-4-(difluoromethyl)-2-iodopyridin-3-ol
CID 130082590
2-[4-(difluoromethyl)-5-iodo-6-methoxy-3-pyridinyl]acetic acid
CID 118839763
2-[4-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
CID 118799469
[5-(difluoromethyl)-2,4-diiodo-3-pyridinyl]methanamine
CID 130100567

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-(aminomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid (CID 133101298) is 2-[5-(aminomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-(aminomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-(aminomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid is NCc1c(I)ncc(CC(=O)O)c1C(F)F.
What is the InChIKey of 2-[5-(aminomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid?
The InChIKey is KCZONWFSVLNRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2IN2O2/c10-8(11)7-4(1-6(15)16)3-14-9(12)5(7)2-13/h3,8H,1-2,13H2,(H,15,16).
What are the key properties of 2-[5-(aminomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid?
2-[5-(aminomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid has a molecular weight of 342.08 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid is sourced from PubChem (CID 133101298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).