1-[3,5-bis(trifluoromethyl)phenyl]-3-cyano-2-propylguanidine

C13H12F6N4 — CID 11151905

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-cyano-2-propylguanidine
SMILESCCC/N=C(\NC#N)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12F6N4/c1-2-3-21-11(22-7-20)23-10-5-8(12(14,15)16)4-9(6-10)13(17,18)19/h4-6H,2-3H2,1H3,(H2,21,22,23)
InChIKeyKXZHRYWJMOGYKQ-UHFFFAOYSA-N
MW338.26 g/mol
LogP3.97
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-cyano-2-propylguanidine

1-[3,5-bis(trifluoromethyl)phenyl]-3-cyano-2-propylguanidine (PubChem CID 11151905) has the molecular formula C13H12F6N4 and a molecular weight of 338.26 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-cyano-2-propylguanidine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-cyano-2-propylguanidine
PubChem CID11151905
Molecular FormulaC13H12F6N4
Molecular Weight338.26 g/mol
Exact Mass338.10
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-cyano-2-propylguanidine
SMILESCCC/N=C(\NC#N)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12F6N4/c1-2-3-21-11(22-7-20)23-10-5-8(12(14,15)16)4-9(6-10)13(17,18)19/h4-6H,2-3H2,1H3,(H2,21,22,23)
InChIKeyKXZHRYWJMOGYKQ-UHFFFAOYSA-N
XLogP3.97
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 53.97
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 1-[3,5-bis(trifluoromethyl)phenyl]-3-cyano-2-propylguanidine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-cyano-2-propylguanidine (CID 11151905) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-cyano-2-propylguanidine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-cyano-2-propylguanidine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-cyano-2-propylguanidine is CCC/N=C(\NC#N)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-cyano-2-propylguanidine?
The InChIKey is KXZHRYWJMOGYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F6N4/c1-2-3-21-11(22-7-20)23-10-5-8(12(14,15)16)4-9(6-10)13(17,18)19/h4-6H,2-3H2,1H3,(H2,21,22,23).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-cyano-2-propylguanidine?
1-[3,5-bis(trifluoromethyl)phenyl]-3-cyano-2-propylguanidine has a molecular weight of 338.26 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-cyano-2-propylguanidine is sourced from PubChem (CID 11151905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).