N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-methoxypyridine-3-carboximidamide

C16H16F3N3O — CID 123777466

IUPACN'-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-methoxypyridine-3-carboximidamide
SMILESCOc1ncc(/C(N)=N/Cc2ccc(C(C)(F)F)cc2)cc1F
InChIInChI=1S/C16H16F3N3O/c1-16(18,19)12-5-3-10(4-6-12)8-21-14(20)11-7-13(17)15(23-2)22-9-11/h3-7,9H,8H2,1-2H3,(H2,20,21)
InChIKeyLIVOWTMCKPBNRH-UHFFFAOYSA-N
MW323.32 g/mol
LogP3.25
Rot. Bonds5

About N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-methoxypyridine-3-carboximidamide

N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-methoxypyridine-3-carboximidamide (PubChem CID 123777466) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-methoxypyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-methoxypyridine-3-carboximidamide
PubChem CID123777466
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC NameN'-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-methoxypyridine-3-carboximidamide
SMILESCOc1ncc(/C(N)=N/Cc2ccc(C(C)(F)F)cc2)cc1F
InChIInChI=1S/C16H16F3N3O/c1-16(18,19)12-5-3-10(4-6-12)8-21-14(20)11-7-13(17)15(23-2)22-9-11/h3-7,9H,8H2,1-2H3,(H2,20,21)
InChIKeyLIVOWTMCKPBNRH-UHFFFAOYSA-N
XLogP3.25
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-methoxypyridine-3-carboximidamide?
The IUPAC name of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-methoxypyridine-3-carboximidamide (CID 123777466) is N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-methoxypyridine-3-carboximidamide.
What is the SMILES notation for N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-methoxypyridine-3-carboximidamide?
The canonical SMILES for N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-methoxypyridine-3-carboximidamide is COc1ncc(/C(N)=N/Cc2ccc(C(C)(F)F)cc2)cc1F.
What is the InChIKey of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-methoxypyridine-3-carboximidamide?
The InChIKey is LIVOWTMCKPBNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O/c1-16(18,19)12-5-3-10(4-6-12)8-21-14(20)11-7-13(17)15(23-2)22-9-11/h3-7,9H,8H2,1-2H3,(H2,20,21).
What are the key properties of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-methoxypyridine-3-carboximidamide?
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-methoxypyridine-3-carboximidamide has a molecular weight of 323.32 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-methoxypyridine-3-carboximidamide is sourced from PubChem (CID 123777466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).