triethyl-[6-methyl-4-phenyl-4-(trifluoromethyl)-2,3-dihydroquinazolin-1-id-2-yl]azanium

C22H28F3N3 — CID 4017652

IUPACtriethyl-[6-methyl-4-phenyl-4-(trifluoromethyl)-2,3-dihydroquinazolin-1-id-2-yl]azanium
SMILESCC[N+](CC)(CC)C1[N-]c2ccc(C)cc2C(c2ccccc2)(C(F)(F)F)N1
InChIInChI=1S/C22H28F3N3/c1-5-28(6-2,7-3)20-26-19-14-13-16(4)15-18(19)21(27-20,22(23,24)25)17-11-9-8-10-12-17/h8-15,20,27H,5-7H2,1-4H3
InChIKeyTZSSPXBTELKRGW-UHFFFAOYSA-N
MW391.48 g/mol
LogP5.57
Rot. Bonds5

About triethyl-[6-methyl-4-phenyl-4-(trifluoromethyl)-2,3-dihydroquinazolin-1-id-2-yl]azanium

triethyl-[6-methyl-4-phenyl-4-(trifluoromethyl)-2,3-dihydroquinazolin-1-id-2-yl]azanium (PubChem CID 4017652) has the molecular formula C22H28F3N3 and a molecular weight of 391.48 g/mol. Its IUPAC name is triethyl-[6-methyl-4-phenyl-4-(trifluoromethyl)-2,3-dihydroquinazolin-1-id-2-yl]azanium.

Molecular Properties

Compound Nametriethyl-[6-methyl-4-phenyl-4-(trifluoromethyl)-2,3-dihydroquinazolin-1-id-2-yl]azanium
PubChem CID4017652
Molecular FormulaC22H28F3N3
Molecular Weight391.48 g/mol
Exact Mass391.22
IUPAC Nametriethyl-[6-methyl-4-phenyl-4-(trifluoromethyl)-2,3-dihydroquinazolin-1-id-2-yl]azanium
SMILESCC[N+](CC)(CC)C1[N-]c2ccc(C)cc2C(c2ccccc2)(C(F)(F)F)N1
InChIInChI=1S/C22H28F3N3/c1-5-28(6-2,7-3)20-26-19-14-13-16(4)15-18(19)21(27-20,22(23,24)25)17-11-9-8-10-12-17/h8-15,20,27H,5-7H2,1-4H3
InChIKeyTZSSPXBTELKRGW-UHFFFAOYSA-N
XLogP5.57
TPSA26.13 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.48
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl-[6-methyl-4-phenyl-4-(trifluoromethyl)-2,3-dihydroquinazolin-1-id-2-yl]azanium?
The IUPAC name of triethyl-[6-methyl-4-phenyl-4-(trifluoromethyl)-2,3-dihydroquinazolin-1-id-2-yl]azanium (CID 4017652) is triethyl-[6-methyl-4-phenyl-4-(trifluoromethyl)-2,3-dihydroquinazolin-1-id-2-yl]azanium.
What is the SMILES notation for triethyl-[6-methyl-4-phenyl-4-(trifluoromethyl)-2,3-dihydroquinazolin-1-id-2-yl]azanium?
The canonical SMILES for triethyl-[6-methyl-4-phenyl-4-(trifluoromethyl)-2,3-dihydroquinazolin-1-id-2-yl]azanium is CC[N+](CC)(CC)C1[N-]c2ccc(C)cc2C(c2ccccc2)(C(F)(F)F)N1.
What is the InChIKey of triethyl-[6-methyl-4-phenyl-4-(trifluoromethyl)-2,3-dihydroquinazolin-1-id-2-yl]azanium?
The InChIKey is TZSSPXBTELKRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3/c1-5-28(6-2,7-3)20-26-19-14-13-16(4)15-18(19)21(27-20,22(23,24)25)17-11-9-8-10-12-17/h8-15,20,27H,5-7H2,1-4H3.
What are the key properties of triethyl-[6-methyl-4-phenyl-4-(trifluoromethyl)-2,3-dihydroquinazolin-1-id-2-yl]azanium?
triethyl-[6-methyl-4-phenyl-4-(trifluoromethyl)-2,3-dihydroquinazolin-1-id-2-yl]azanium has a molecular weight of 391.48 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[6-methyl-4-phenyl-4-(trifluoromethyl)-2,3-dihydroquinazolin-1-id-2-yl]azanium is sourced from PubChem (CID 4017652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).