N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-propan-2-yloxypyridine-2-carboximidamide

C18H21F2N3O — CID 123292348

IUPACN'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-propan-2-yloxypyridine-2-carboximidamide
SMILESCC(C)Oc1ccnc(/C(N)=N/Cc2ccc(C(C)(F)F)cc2)c1
InChIInChI=1S/C18H21F2N3O/c1-12(2)24-15-8-9-22-16(10-15)17(21)23-11-13-4-6-14(7-5-13)18(3,19)20/h4-10,12H,11H2,1-3H3,(H2,21,23)
InChIKeyIKRQAEBNZXOVLC-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.89
Rot. Bonds6

About N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-propan-2-yloxypyridine-2-carboximidamide

N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-propan-2-yloxypyridine-2-carboximidamide (PubChem CID 123292348) has the molecular formula C18H21F2N3O and a molecular weight of 333.38 g/mol. Its IUPAC name is N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-propan-2-yloxypyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-propan-2-yloxypyridine-2-carboximidamide
PubChem CID123292348
Molecular FormulaC18H21F2N3O
Molecular Weight333.38 g/mol
Exact Mass333.17
IUPAC NameN'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-propan-2-yloxypyridine-2-carboximidamide
SMILESCC(C)Oc1ccnc(/C(N)=N/Cc2ccc(C(C)(F)F)cc2)c1
InChIInChI=1S/C18H21F2N3O/c1-12(2)24-15-8-9-22-16(10-15)17(21)23-11-13-4-6-14(7-5-13)18(3,19)20/h4-10,12H,11H2,1-3H3,(H2,21,23)
InChIKeyIKRQAEBNZXOVLC-UHFFFAOYSA-N
XLogP3.89
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.89
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]-4-propan-2-yloxypyridine-2-carboximidamide?
The IUPAC name of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-propan-2-yloxypyridine-2-carboximidamide (CID 123292348) is N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-propan-2-yloxypyridine-2-carboximidamide.
What is the SMILES notation for N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-propan-2-yloxypyridine-2-carboximidamide?
The canonical SMILES for N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-propan-2-yloxypyridine-2-carboximidamide is CC(C)Oc1ccnc(/C(N)=N/Cc2ccc(C(C)(F)F)cc2)c1.
What is the InChIKey of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-propan-2-yloxypyridine-2-carboximidamide?
The InChIKey is IKRQAEBNZXOVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O/c1-12(2)24-15-8-9-22-16(10-15)17(21)23-11-13-4-6-14(7-5-13)18(3,19)20/h4-10,12H,11H2,1-3H3,(H2,21,23).
What are the key properties of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-propan-2-yloxypyridine-2-carboximidamide?
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-propan-2-yloxypyridine-2-carboximidamide has a molecular weight of 333.38 g/mol, XLogP of 3.89, 6 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]-4-propan-2-yloxypyridine-2-carboximidamide is sourced from PubChem (CID 123292348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).