phenyl N-cyano-N'-[6-(2-fluoroethylamino)-3-pyridinyl]carbamimidate

C15H14FN5O — CID 22911634

IUPACphenyl N-cyano-N'-[6-(2-fluoroethylamino)-3-pyridinyl]carbamimidate
SMILESN#CN/C(=N\c1ccc(NCCF)nc1)Oc1ccccc1
InChIInChI=1S/C15H14FN5O/c16-8-9-18-14-7-6-12(10-19-14)21-15(20-11-17)22-13-4-2-1-3-5-13/h1-7,10H,8-9H2,(H,18,19)(H,20,21)
InChIKeyGOAHWKOUEALVKU-UHFFFAOYSA-N
MW299.31 g/mol
LogP2.60
Rot. Bonds5

About phenyl N-cyano-N'-[6-(2-fluoroethylamino)-3-pyridinyl]carbamimidate

phenyl N-cyano-N'-[6-(2-fluoroethylamino)-3-pyridinyl]carbamimidate (PubChem CID 22911634) has the molecular formula C15H14FN5O and a molecular weight of 299.31 g/mol. Its IUPAC name is phenyl N-cyano-N'-[6-(2-fluoroethylamino)-3-pyridinyl]carbamimidate.

Molecular Properties

Compound Namephenyl N-cyano-N'-[6-(2-fluoroethylamino)-3-pyridinyl]carbamimidate
PubChem CID22911634
Molecular FormulaC15H14FN5O
Molecular Weight299.31 g/mol
Exact Mass299.12
IUPAC Namephenyl N-cyano-N'-[6-(2-fluoroethylamino)-3-pyridinyl]carbamimidate
SMILESN#CN/C(=N\c1ccc(NCCF)nc1)Oc1ccccc1
InChIInChI=1S/C15H14FN5O/c16-8-9-18-14-7-6-12(10-19-14)21-15(20-11-17)22-13-4-2-1-3-5-13/h1-7,10H,8-9H2,(H,18,19)(H,20,21)
InChIKeyGOAHWKOUEALVKU-UHFFFAOYSA-N
XLogP2.60
TPSA82.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 phenyl N-cyano-N'-[6-(2-fluoroethylamino)-3-pyridinyl]carbamimidate?
The IUPAC name of phenyl N-cyano-N'-[6-(2-fluoroethylamino)-3-pyridinyl]carbamimidate (CID 22911634) is phenyl N-cyano-N'-[6-(2-fluoroethylamino)-3-pyridinyl]carbamimidate.
What is the SMILES notation for phenyl N-cyano-N'-[6-(2-fluoroethylamino)-3-pyridinyl]carbamimidate?
The canonical SMILES for phenyl N-cyano-N'-[6-(2-fluoroethylamino)-3-pyridinyl]carbamimidate is N#CN/C(=N\c1ccc(NCCF)nc1)Oc1ccccc1.
What is the InChIKey of phenyl N-cyano-N'-[6-(2-fluoroethylamino)-3-pyridinyl]carbamimidate?
The InChIKey is GOAHWKOUEALVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O/c16-8-9-18-14-7-6-12(10-19-14)21-15(20-11-17)22-13-4-2-1-3-5-13/h1-7,10H,8-9H2,(H,18,19)(H,20,21).
What are the key properties of phenyl N-cyano-N'-[6-(2-fluoroethylamino)-3-pyridinyl]carbamimidate?
phenyl N-cyano-N'-[6-(2-fluoroethylamino)-3-pyridinyl]carbamimidate has a molecular weight of 299.31 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-cyano-N'-[6-(2-fluoroethylamino)-3-pyridinyl]carbamimidate is sourced from PubChem (CID 22911634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).