N-[[2-(2,4-difluorophenyl)-4-(hydroxymethyl)oxolan-2-yl]methyliminomethyl]-N'-methylmethanimidamide

C15H19F2N3O2 — CID 91024609

IUPACN-[[2-(2,4-difluorophenyl)-4-(hydroxymethyl)oxolan-2-yl]methyliminomethyl]-N'-methylmethanimidamide
SMILESC/N=C/N/C=N/CC1(c2ccc(F)cc2F)CC(CO)CO1
InChIInChI=1S/C15H19F2N3O2/c1-18-9-20-10-19-8-15(5-11(6-21)7-22-15)13-3-2-12(16)4-14(13)17/h2-4,9-11,21H,5-8H2,1H3,(H,18,19,20)
InChIKeyIJTFULJXZUZYAQ-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.46
Rot. Bonds6

About N-[[2-(2,4-difluorophenyl)-4-(hydroxymethyl)oxolan-2-yl]methyliminomethyl]-N'-methylmethanimidamide

N-[[2-(2,4-difluorophenyl)-4-(hydroxymethyl)oxolan-2-yl]methyliminomethyl]-N'-methylmethanimidamide (PubChem CID 91024609) has the molecular formula C15H19F2N3O2 and a molecular weight of 311.33 g/mol. Its IUPAC name is N-[[2-(2,4-difluorophenyl)-4-(hydroxymethyl)oxolan-2-yl]methyliminomethyl]-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-[[2-(2,4-difluorophenyl)-4-(hydroxymethyl)oxolan-2-yl]methyliminomethyl]-N'-methylmethanimidamide
PubChem CID91024609
Molecular FormulaC15H19F2N3O2
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC NameN-[[2-(2,4-difluorophenyl)-4-(hydroxymethyl)oxolan-2-yl]methyliminomethyl]-N'-methylmethanimidamide
SMILESC/N=C/N/C=N/CC1(c2ccc(F)cc2F)CC(CO)CO1
InChIInChI=1S/C15H19F2N3O2/c1-18-9-20-10-19-8-15(5-11(6-21)7-22-15)13-3-2-12(16)4-14(13)17/h2-4,9-11,21H,5-8H2,1H3,(H,18,19,20)
InChIKeyIJTFULJXZUZYAQ-UHFFFAOYSA-N
XLogP1.46
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-(2,4-difluorophenyl)-4-(hydroxymethyl)oxolan-2-yl]methyliminomethyl]-N'-methylmethanimidamide?
The IUPAC name of N-[[2-(2,4-difluorophenyl)-4-(hydroxymethyl)oxolan-2-yl]methyliminomethyl]-N'-methylmethanimidamide (CID 91024609) is N-[[2-(2,4-difluorophenyl)-4-(hydroxymethyl)oxolan-2-yl]methyliminomethyl]-N'-methylmethanimidamide.
What is the SMILES notation for N-[[2-(2,4-difluorophenyl)-4-(hydroxymethyl)oxolan-2-yl]methyliminomethyl]-N'-methylmethanimidamide?
The canonical SMILES for N-[[2-(2,4-difluorophenyl)-4-(hydroxymethyl)oxolan-2-yl]methyliminomethyl]-N'-methylmethanimidamide is C/N=C/N/C=N/CC1(c2ccc(F)cc2F)CC(CO)CO1.
What is the InChIKey of N-[[2-(2,4-difluorophenyl)-4-(hydroxymethyl)oxolan-2-yl]methyliminomethyl]-N'-methylmethanimidamide?
The InChIKey is IJTFULJXZUZYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O2/c1-18-9-20-10-19-8-15(5-11(6-21)7-22-15)13-3-2-12(16)4-14(13)17/h2-4,9-11,21H,5-8H2,1H3,(H,18,19,20).
What are the key properties of N-[[2-(2,4-difluorophenyl)-4-(hydroxymethyl)oxolan-2-yl]methyliminomethyl]-N'-methylmethanimidamide?
N-[[2-(2,4-difluorophenyl)-4-(hydroxymethyl)oxolan-2-yl]methyliminomethyl]-N'-methylmethanimidamide has a molecular weight of 311.33 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,4-difluorophenyl)-4-(hydroxymethyl)oxolan-2-yl]methyliminomethyl]-N'-methylmethanimidamide is sourced from PubChem (CID 91024609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).