N'-[1-(4-chloro-3-fluorophenyl)ethyl]-N-cyanopropanimidamide

C12H13ClFN3 — CID 58601457

IUPACN'-[1-(4-chloro-3-fluorophenyl)ethyl]-N-cyanopropanimidamide
SMILESCC/C(=N\C(C)c1ccc(Cl)c(F)c1)NC#N
InChIInChI=1S/C12H13ClFN3/c1-3-12(16-7-15)17-8(2)9-4-5-10(13)11(14)6-9/h4-6,8H,3H2,1-2H3,(H,16,17)
InChIKeyBKYGSWBWFMCIAG-UHFFFAOYSA-N
MW253.71 g/mol
LogP3.42
Rot. Bonds3

About N'-[1-(4-chloro-3-fluorophenyl)ethyl]-N-cyanopropanimidamide

N'-[1-(4-chloro-3-fluorophenyl)ethyl]-N-cyanopropanimidamide (PubChem CID 58601457) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is N'-[1-(4-chloro-3-fluorophenyl)ethyl]-N-cyanopropanimidamide.

Molecular Properties

Compound NameN'-[1-(4-chloro-3-fluorophenyl)ethyl]-N-cyanopropanimidamide
PubChem CID58601457
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC NameN'-[1-(4-chloro-3-fluorophenyl)ethyl]-N-cyanopropanimidamide
SMILESCC/C(=N\C(C)c1ccc(Cl)c(F)c1)NC#N
InChIInChI=1S/C12H13ClFN3/c1-3-12(16-7-15)17-8(2)9-4-5-10(13)11(14)6-9/h4-6,8H,3H2,1-2H3,(H,16,17)
InChIKeyBKYGSWBWFMCIAG-UHFFFAOYSA-N
XLogP3.42
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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'-[1-(4-chloro-3-fluorophenyl)ethyl]-N-cyanopropanimidamide?
The IUPAC name of N'-[1-(4-chloro-3-fluorophenyl)ethyl]-N-cyanopropanimidamide (CID 58601457) is N'-[1-(4-chloro-3-fluorophenyl)ethyl]-N-cyanopropanimidamide.
What is the SMILES notation for N'-[1-(4-chloro-3-fluorophenyl)ethyl]-N-cyanopropanimidamide?
The canonical SMILES for N'-[1-(4-chloro-3-fluorophenyl)ethyl]-N-cyanopropanimidamide is CC/C(=N\C(C)c1ccc(Cl)c(F)c1)NC#N.
What is the InChIKey of N'-[1-(4-chloro-3-fluorophenyl)ethyl]-N-cyanopropanimidamide?
The InChIKey is BKYGSWBWFMCIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-3-12(16-7-15)17-8(2)9-4-5-10(13)11(14)6-9/h4-6,8H,3H2,1-2H3,(H,16,17).
What are the key properties of N'-[1-(4-chloro-3-fluorophenyl)ethyl]-N-cyanopropanimidamide?
N'-[1-(4-chloro-3-fluorophenyl)ethyl]-N-cyanopropanimidamide has a molecular weight of 253.71 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-chloro-3-fluorophenyl)ethyl]-N-cyanopropanimidamide is sourced from PubChem (CID 58601457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).