N'-[4-(4-chloro-3-fluorophenyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide

C16H13ClFN3 — CID 67174232

IUPACN'-[4-(4-chloro-3-fluorophenyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1ccc(-c2ccc(Cl)c(F)c2)cc1C#N
InChIInChI=1S/C16H13ClFN3/c1-21(2)10-20-16-6-4-11(7-13(16)9-19)12-3-5-14(17)15(18)8-12/h3-8,10H,1-2H3/b20-10+
InChIKeyWNABVEGJNNJREZ-KEBDBYFISA-N
MW301.75 g/mol
LogP4.24
Rot. Bonds3

About N'-[4-(4-chloro-3-fluorophenyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide

N'-[4-(4-chloro-3-fluorophenyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide (PubChem CID 67174232) has the molecular formula C16H13ClFN3 and a molecular weight of 301.75 g/mol. Its IUPAC name is N'-[4-(4-chloro-3-fluorophenyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[4-(4-chloro-3-fluorophenyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide
PubChem CID67174232
Molecular FormulaC16H13ClFN3
Molecular Weight301.75 g/mol
Exact Mass301.08
IUPAC NameN'-[4-(4-chloro-3-fluorophenyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1ccc(-c2ccc(Cl)c(F)c2)cc1C#N
InChIInChI=1S/C16H13ClFN3/c1-21(2)10-20-16-6-4-11(7-13(16)9-19)12-3-5-14(17)15(18)8-12/h3-8,10H,1-2H3/b20-10+
InChIKeyWNABVEGJNNJREZ-KEBDBYFISA-N
XLogP4.24
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-chloro-3-fluorophenyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[4-(4-chloro-3-fluorophenyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide (CID 67174232) is N'-[4-(4-chloro-3-fluorophenyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[4-(4-chloro-3-fluorophenyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[4-(4-chloro-3-fluorophenyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1ccc(-c2ccc(Cl)c(F)c2)cc1C#N.
What is the InChIKey of N'-[4-(4-chloro-3-fluorophenyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide?
The InChIKey is WNABVEGJNNJREZ-KEBDBYFISA-N. The full InChI is InChI=1S/C16H13ClFN3/c1-21(2)10-20-16-6-4-11(7-13(16)9-19)12-3-5-14(17)15(18)8-12/h3-8,10H,1-2H3/b20-10+.
What are the key properties of N'-[4-(4-chloro-3-fluorophenyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide?
N'-[4-(4-chloro-3-fluorophenyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide has a molecular weight of 301.75 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-chloro-3-fluorophenyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 67174232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).