2-tert-butyl-1-cyano-3-(3,5-difluorophenyl)guanidine

C12H14F2N4 — CID 15020162

IUPAC2-tert-butyl-1-cyano-3-(3,5-difluorophenyl)guanidine
SMILESCC(C)(C)/N=C(\NC#N)Nc1cc(F)cc(F)c1
InChIInChI=1S/C12H14F2N4/c1-12(2,3)18-11(16-7-15)17-10-5-8(13)4-9(14)6-10/h4-6H,1-3H3,(H2,16,17,18)
InChIKeyYHCOHUPZZZYQAT-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.60
Rot. Bonds1

About 2-tert-butyl-1-cyano-3-(3,5-difluorophenyl)guanidine

2-tert-butyl-1-cyano-3-(3,5-difluorophenyl)guanidine (PubChem CID 15020162) has the molecular formula C12H14F2N4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-tert-butyl-1-cyano-3-(3,5-difluorophenyl)guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-cyano-3-(3,5-difluorophenyl)guanidine
PubChem CID15020162
Molecular FormulaC12H14F2N4
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name2-tert-butyl-1-cyano-3-(3,5-difluorophenyl)guanidine
SMILESCC(C)(C)/N=C(\NC#N)Nc1cc(F)cc(F)c1
InChIInChI=1S/C12H14F2N4/c1-12(2,3)18-11(16-7-15)17-10-5-8(13)4-9(14)6-10/h4-6H,1-3H3,(H2,16,17,18)
InChIKeyYHCOHUPZZZYQAT-UHFFFAOYSA-N
XLogP2.60
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.60
H-Bond Donors ≤ 52
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 2-tert-butyl-1-cyano-3-(3,5-difluorophenyl)guanidine?
The IUPAC name of 2-tert-butyl-1-cyano-3-(3,5-difluorophenyl)guanidine (CID 15020162) is 2-tert-butyl-1-cyano-3-(3,5-difluorophenyl)guanidine.
What is the SMILES notation for 2-tert-butyl-1-cyano-3-(3,5-difluorophenyl)guanidine?
The canonical SMILES for 2-tert-butyl-1-cyano-3-(3,5-difluorophenyl)guanidine is CC(C)(C)/N=C(\NC#N)Nc1cc(F)cc(F)c1.
What is the InChIKey of 2-tert-butyl-1-cyano-3-(3,5-difluorophenyl)guanidine?
The InChIKey is YHCOHUPZZZYQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4/c1-12(2,3)18-11(16-7-15)17-10-5-8(13)4-9(14)6-10/h4-6H,1-3H3,(H2,16,17,18).
What are the key properties of 2-tert-butyl-1-cyano-3-(3,5-difluorophenyl)guanidine?
2-tert-butyl-1-cyano-3-(3,5-difluorophenyl)guanidine has a molecular weight of 252.27 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-cyano-3-(3,5-difluorophenyl)guanidine is sourced from PubChem (CID 15020162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).