1-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione

C15H13F3N2O2 — CID 172538064

IUPAC1-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2cc(F)c(F)c(F)c2)c2c1CCCC2
InChIInChI=1S/C15H13F3N2O2/c16-10-5-8(6-11(17)13(10)18)7-20-12-4-2-1-3-9(12)14(21)19-15(20)22/h5-6H,1-4,7H2,(H,19,21,22)
InChIKeyOJXYJYMUYUZRTG-UHFFFAOYSA-N
MW310.27 g/mol
LogP1.88
Rot. Bonds2

About 1-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione

1-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione (PubChem CID 172538064) has the molecular formula C15H13F3N2O2 and a molecular weight of 310.27 g/mol. Its IUPAC name is 1-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione.

Molecular Properties

Compound Name1-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione
PubChem CID172538064
Molecular FormulaC15H13F3N2O2
Molecular Weight310.27 g/mol
Exact Mass310.09
IUPAC Name1-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2cc(F)c(F)c(F)c2)c2c1CCCC2
InChIInChI=1S/C15H13F3N2O2/c16-10-5-8(6-11(17)13(10)18)7-20-12-4-2-1-3-9(12)14(21)19-15(20)22/h5-6H,1-4,7H2,(H,19,21,22)
InChIKeyOJXYJYMUYUZRTG-UHFFFAOYSA-N
XLogP1.88
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione?
The IUPAC name of 1-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione (CID 172538064) is 1-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione.
What is the SMILES notation for 1-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione?
The canonical SMILES for 1-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione is O=c1[nH]c(=O)n(Cc2cc(F)c(F)c(F)c2)c2c1CCCC2.
What is the InChIKey of 1-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione?
The InChIKey is OJXYJYMUYUZRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2/c16-10-5-8(6-11(17)13(10)18)7-20-12-4-2-1-3-9(12)14(21)19-15(20)22/h5-6H,1-4,7H2,(H,19,21,22).
What are the key properties of 1-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione?
1-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione has a molecular weight of 310.27 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione is sourced from PubChem (CID 172538064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).