phenyl N-cyano-N'-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]carbamimidate

C18H14FN5O — CID 89228130

IUPACphenyl N-cyano-N'-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]carbamimidate
SMILESCc1cn(-c2ccc(/N=C(\NC#N)Oc3ccccc3)cc2F)cn1
InChIInChI=1S/C18H14FN5O/c1-13-10-24(12-22-13)17-8-7-14(9-16(17)19)23-18(21-11-20)25-15-5-3-2-4-6-15/h2-10,12H,1H3,(H,21,23)
InChIKeyBTRMZVHDPFDFMY-UHFFFAOYSA-N
MW335.34 g/mol
LogP3.46
Rot. Bonds3

About phenyl N-cyano-N'-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]carbamimidate

phenyl N-cyano-N'-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]carbamimidate (PubChem CID 89228130) has the molecular formula C18H14FN5O and a molecular weight of 335.34 g/mol. Its IUPAC name is phenyl N-cyano-N'-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]carbamimidate.

Molecular Properties

Compound Namephenyl N-cyano-N'-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]carbamimidate
PubChem CID89228130
Molecular FormulaC18H14FN5O
Molecular Weight335.34 g/mol
Exact Mass335.12
IUPAC Namephenyl N-cyano-N'-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]carbamimidate
SMILESCc1cn(-c2ccc(/N=C(\NC#N)Oc3ccccc3)cc2F)cn1
InChIInChI=1S/C18H14FN5O/c1-13-10-24(12-22-13)17-8-7-14(9-16(17)19)23-18(21-11-20)25-15-5-3-2-4-6-15/h2-10,12H,1H3,(H,21,23)
InChIKeyBTRMZVHDPFDFMY-UHFFFAOYSA-N
XLogP3.46
TPSA75.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
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'-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]carbamimidate?
The IUPAC name of phenyl N-cyano-N'-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]carbamimidate (CID 89228130) is phenyl N-cyano-N'-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]carbamimidate.
What is the SMILES notation for phenyl N-cyano-N'-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]carbamimidate?
The canonical SMILES for phenyl N-cyano-N'-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]carbamimidate is Cc1cn(-c2ccc(/N=C(\NC#N)Oc3ccccc3)cc2F)cn1.
What is the InChIKey of phenyl N-cyano-N'-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]carbamimidate?
The InChIKey is BTRMZVHDPFDFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O/c1-13-10-24(12-22-13)17-8-7-14(9-16(17)19)23-18(21-11-20)25-15-5-3-2-4-6-15/h2-10,12H,1H3,(H,21,23).
What are the key properties of phenyl N-cyano-N'-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]carbamimidate?
phenyl N-cyano-N'-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]carbamimidate has a molecular weight of 335.34 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-cyano-N'-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]carbamimidate is sourced from PubChem (CID 89228130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).