N'-(3,4-difluoro-2-formylphenyl)-N-methyl-N-propylmethanimidamide

C12H14F2N2O — CID 176687600

IUPACN'-(3,4-difluoro-2-formylphenyl)-N-methyl-N-propylmethanimidamide
SMILESCCCN(C)/C=N/c1ccc(F)c(F)c1C=O
InChIInChI=1S/C12H14F2N2O/c1-3-6-16(2)8-15-11-5-4-10(13)12(14)9(11)7-17/h4-5,7-8H,3,6H2,1-2H3/b15-8+
InChIKeyORCUNCMOKXZFFW-OVCLIPMQSA-N
MW240.25 g/mol
LogP2.78
Rot. Bonds5

About N'-(3,4-difluoro-2-formylphenyl)-N-methyl-N-propylmethanimidamide

N'-(3,4-difluoro-2-formylphenyl)-N-methyl-N-propylmethanimidamide (PubChem CID 176687600) has the molecular formula C12H14F2N2O and a molecular weight of 240.25 g/mol. Its IUPAC name is N'-(3,4-difluoro-2-formylphenyl)-N-methyl-N-propylmethanimidamide.

Molecular Properties

Compound NameN'-(3,4-difluoro-2-formylphenyl)-N-methyl-N-propylmethanimidamide
PubChem CID176687600
Molecular FormulaC12H14F2N2O
Molecular Weight240.25 g/mol
Exact Mass240.11
IUPAC NameN'-(3,4-difluoro-2-formylphenyl)-N-methyl-N-propylmethanimidamide
SMILESCCCN(C)/C=N/c1ccc(F)c(F)c1C=O
InChIInChI=1S/C12H14F2N2O/c1-3-6-16(2)8-15-11-5-4-10(13)12(14)9(11)7-17/h4-5,7-8H,3,6H2,1-2H3/b15-8+
InChIKeyORCUNCMOKXZFFW-OVCLIPMQSA-N
XLogP2.78
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'-(3,4-difluoro-2-formylphenyl)-N-methyl-N-propylmethanimidamide?
The IUPAC name of N'-(3,4-difluoro-2-formylphenyl)-N-methyl-N-propylmethanimidamide (CID 176687600) is N'-(3,4-difluoro-2-formylphenyl)-N-methyl-N-propylmethanimidamide.
What is the SMILES notation for N'-(3,4-difluoro-2-formylphenyl)-N-methyl-N-propylmethanimidamide?
The canonical SMILES for N'-(3,4-difluoro-2-formylphenyl)-N-methyl-N-propylmethanimidamide is CCCN(C)/C=N/c1ccc(F)c(F)c1C=O.
What is the InChIKey of N'-(3,4-difluoro-2-formylphenyl)-N-methyl-N-propylmethanimidamide?
The InChIKey is ORCUNCMOKXZFFW-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H14F2N2O/c1-3-6-16(2)8-15-11-5-4-10(13)12(14)9(11)7-17/h4-5,7-8H,3,6H2,1-2H3/b15-8+.
What are the key properties of N'-(3,4-difluoro-2-formylphenyl)-N-methyl-N-propylmethanimidamide?
N'-(3,4-difluoro-2-formylphenyl)-N-methyl-N-propylmethanimidamide has a molecular weight of 240.25 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-difluoro-2-formylphenyl)-N-methyl-N-propylmethanimidamide is sourced from PubChem (CID 176687600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).