2-tert-butyl-1-[4-(trifluoromethyl)phenyl]guanidine

C12H16F3N3 — CID 62378703

IUPAC2-tert-butyl-1-[4-(trifluoromethyl)phenyl]guanidine
SMILESCC(C)(C)/N=C(\N)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H16F3N3/c1-11(2,3)18-10(16)17-9-6-4-8(5-7-9)12(13,14)15/h4-7H,1-3H3,(H3,16,17,18)
InChIKeyREJRBFJRCBIHTL-UHFFFAOYSA-N
MW259.28 g/mol
LogP3.23
Rot. Bonds1

About 2-tert-butyl-1-[4-(trifluoromethyl)phenyl]guanidine

2-tert-butyl-1-[4-(trifluoromethyl)phenyl]guanidine (PubChem CID 62378703) has the molecular formula C12H16F3N3 and a molecular weight of 259.28 g/mol. Its IUPAC name is 2-tert-butyl-1-[4-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-[4-(trifluoromethyl)phenyl]guanidine
PubChem CID62378703
Molecular FormulaC12H16F3N3
Molecular Weight259.28 g/mol
Exact Mass259.13
IUPAC Name2-tert-butyl-1-[4-(trifluoromethyl)phenyl]guanidine
SMILESCC(C)(C)/N=C(\N)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H16F3N3/c1-11(2,3)18-10(16)17-9-6-4-8(5-7-9)12(13,14)15/h4-7H,1-3H3,(H3,16,17,18)
InChIKeyREJRBFJRCBIHTL-UHFFFAOYSA-N
XLogP3.23
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 53.23
H-Bond Donors ≤ 52
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 2-tert-butyl-1-[4-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-tert-butyl-1-[4-(trifluoromethyl)phenyl]guanidine (CID 62378703) is 2-tert-butyl-1-[4-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-tert-butyl-1-[4-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-tert-butyl-1-[4-(trifluoromethyl)phenyl]guanidine is CC(C)(C)/N=C(\N)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-tert-butyl-1-[4-(trifluoromethyl)phenyl]guanidine?
The InChIKey is REJRBFJRCBIHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3/c1-11(2,3)18-10(16)17-9-6-4-8(5-7-9)12(13,14)15/h4-7H,1-3H3,(H3,16,17,18).
What are the key properties of 2-tert-butyl-1-[4-(trifluoromethyl)phenyl]guanidine?
2-tert-butyl-1-[4-(trifluoromethyl)phenyl]guanidine has a molecular weight of 259.28 g/mol, XLogP of 3.23, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[4-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 62378703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).