1,1-diethyl-2-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]guanidine

C16H22F3N3 — CID 122082528

IUPAC1,1-diethyl-2-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]guanidine
SMILESCCN(CC)/C(N)=N/C1CC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H22F3N3/c1-3-22(4-2)15(20)21-14-9-12(10-14)11-5-7-13(8-6-11)16(17,18)19/h5-8,12,14H,3-4,9-10H2,1-2H3,(H2,20,21)
InChIKeyMIVHQKKXBFKAQJ-UHFFFAOYSA-N
MW313.37 g/mol
LogP3.61
Rot. Bonds4

About 1,1-diethyl-2-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]guanidine

1,1-diethyl-2-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]guanidine (PubChem CID 122082528) has the molecular formula C16H22F3N3 and a molecular weight of 313.37 g/mol. Its IUPAC name is 1,1-diethyl-2-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]guanidine.

Molecular Properties

Compound Name1,1-diethyl-2-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]guanidine
PubChem CID122082528
Molecular FormulaC16H22F3N3
Molecular Weight313.37 g/mol
Exact Mass313.18
IUPAC Name1,1-diethyl-2-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]guanidine
SMILESCCN(CC)/C(N)=N/C1CC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H22F3N3/c1-3-22(4-2)15(20)21-14-9-12(10-14)11-5-7-13(8-6-11)16(17,18)19/h5-8,12,14H,3-4,9-10H2,1-2H3,(H2,20,21)
InChIKeyMIVHQKKXBFKAQJ-UHFFFAOYSA-N
XLogP3.61
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 1,1-diethyl-2-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]guanidine?
The IUPAC name of 1,1-diethyl-2-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]guanidine (CID 122082528) is 1,1-diethyl-2-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]guanidine.
What is the SMILES notation for 1,1-diethyl-2-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]guanidine?
The canonical SMILES for 1,1-diethyl-2-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]guanidine is CCN(CC)/C(N)=N/C1CC(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1,1-diethyl-2-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]guanidine?
The InChIKey is MIVHQKKXBFKAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3/c1-3-22(4-2)15(20)21-14-9-12(10-14)11-5-7-13(8-6-11)16(17,18)19/h5-8,12,14H,3-4,9-10H2,1-2H3,(H2,20,21).
What are the key properties of 1,1-diethyl-2-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]guanidine?
1,1-diethyl-2-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]guanidine has a molecular weight of 313.37 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]guanidine is sourced from PubChem (CID 122082528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).