3-amino-2-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-4-one

C7H7ClF2N2O — CID 130104725

IUPAC3-amino-2-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-4-one
SMILESNc1c(CCl)[nH]cc(C(F)F)c1=O
InChIInChI=1S/C7H7ClF2N2O/c8-1-4-5(11)6(13)3(2-12-4)7(9)10/h2,7H,1,11H2,(H,12,13)
InChIKeyUQIAPZGDSZYAJR-UHFFFAOYSA-N
MW208.59 g/mol
LogP1.63
Rot. Bonds2

About 3-amino-2-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-4-one

3-amino-2-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-4-one (PubChem CID 130104725) has the molecular formula C7H7ClF2N2O and a molecular weight of 208.59 g/mol. Its IUPAC name is 3-amino-2-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name3-amino-2-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-4-one
PubChem CID130104725
Molecular FormulaC7H7ClF2N2O
Molecular Weight208.59 g/mol
Exact Mass208.02
IUPAC Name3-amino-2-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-4-one
SMILESNc1c(CCl)[nH]cc(C(F)F)c1=O
InChIInChI=1S/C7H7ClF2N2O/c8-1-4-5(11)6(13)3(2-12-4)7(9)10/h2,7H,1,11H2,(H,12,13)
InChIKeyUQIAPZGDSZYAJR-UHFFFAOYSA-N
XLogP1.63
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.59
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-1H-pyridin-4-one
CID 130079469
2-[3-amino-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetic acid
CID 133093442
2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile
CID 118809846
3-amino-5-(difluoromethyl)-2-fluoro-1H-pyridin-4-one
CID 130103833
3-(chloromethyl)-5-(difluoromethyl)-2-(hydroxymethyl)-1H-pyridin-4-one
CID 130085159
methyl 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 130085281
2-(aminomethyl)-5-(difluoromethyl)-3-fluoro-1H-pyridin-4-one
CID 118853919
3-amino-6-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-2-one
CID 130104754
5-(difluoromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 134667310
2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-4-one
CID 130085038
2-[5-(difluoromethyl)-3-hydroxy-4-oxo-1H-pyridin-2-yl]acetic acid
CID 130100311
5-(difluoromethyl)-2-(hydroxymethyl)-3-nitro-1H-pyridin-4-one
CID 130084380

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 3-amino-2-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-4-one (CID 130104725) is 3-amino-2-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 3-amino-2-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 3-amino-2-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-4-one is Nc1c(CCl)[nH]cc(C(F)F)c1=O.
What is the InChIKey of 3-amino-2-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-4-one?
The InChIKey is UQIAPZGDSZYAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF2N2O/c8-1-4-5(11)6(13)3(2-12-4)7(9)10/h2,7H,1,11H2,(H,12,13).
What are the key properties of 3-amino-2-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-4-one?
3-amino-2-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-4-one has a molecular weight of 208.59 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 130104725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).