2-[6-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine

C14H20F3N5 — CID 11313073

IUPAC2-[6-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine
SMILESCC(C)(C)C1CCc2nc(N=C(N)N)nc(C(F)(F)F)c2C1
InChIInChI=1S/C14H20F3N5/c1-13(2,3)7-4-5-9-8(6-7)10(14(15,16)17)21-12(20-9)22-11(18)19/h7H,4-6H2,1-3H3,(H4,18,19,20,21,22)
InChIKeyDJAZRDWUHJGBPP-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.55
Rot. Bonds1

About 2-[6-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine

2-[6-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine (PubChem CID 11313073) has the molecular formula C14H20F3N5 and a molecular weight of 315.34 g/mol. Its IUPAC name is 2-[6-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine.

Molecular Properties

Compound Name2-[6-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine
PubChem CID11313073
Molecular FormulaC14H20F3N5
Molecular Weight315.34 g/mol
Exact Mass315.17
IUPAC Name2-[6-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine
SMILESCC(C)(C)C1CCc2nc(N=C(N)N)nc(C(F)(F)F)c2C1
InChIInChI=1S/C14H20F3N5/c1-13(2,3)7-4-5-9-8(6-7)10(14(15,16)17)21-12(20-9)22-11(18)19/h7H,4-6H2,1-3H3,(H4,18,19,20,21,22)
InChIKeyDJAZRDWUHJGBPP-UHFFFAOYSA-N
XLogP2.55
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[6-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine?
The IUPAC name of 2-[6-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine (CID 11313073) is 2-[6-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine.
What is the SMILES notation for 2-[6-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine?
The canonical SMILES for 2-[6-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine is CC(C)(C)C1CCc2nc(N=C(N)N)nc(C(F)(F)F)c2C1.
What is the InChIKey of 2-[6-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine?
The InChIKey is DJAZRDWUHJGBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5/c1-13(2,3)7-4-5-9-8(6-7)10(14(15,16)17)21-12(20-9)22-11(18)19/h7H,4-6H2,1-3H3,(H4,18,19,20,21,22).
What are the key properties of 2-[6-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine?
2-[6-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine has a molecular weight of 315.34 g/mol, XLogP of 2.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-tert-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]guanidine is sourced from PubChem (CID 11313073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).