1-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-(4-fluorophenyl)urea

C17H12ClF4N3O3 — CID 25254413

IUPAC1-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-(4-fluorophenyl)urea
SMILESO=C(NCC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21)Nc1ccc(F)cc1
InChIInChI=1S/C17H12ClF4N3O3/c18-9-1-6-13-12(7-9)16(17(20,21)22,28-15(27)25-13)8-23-14(26)24-11-4-2-10(19)3-5-11/h1-7H,8H2,(H,25,27)(H2,23,24,26)
InChIKeyBJJLMCGAKMRHBT-UHFFFAOYSA-N
MW417.75 g/mol
LogP4.62
Rot. Bonds3

About 1-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-(4-fluorophenyl)urea

1-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-(4-fluorophenyl)urea (PubChem CID 25254413) has the molecular formula C17H12ClF4N3O3 and a molecular weight of 417.75 g/mol. Its IUPAC name is 1-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-(4-fluorophenyl)urea
PubChem CID25254413
Molecular FormulaC17H12ClF4N3O3
Molecular Weight417.75 g/mol
Exact Mass417.05
IUPAC Name1-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-(4-fluorophenyl)urea
SMILESO=C(NCC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21)Nc1ccc(F)cc1
InChIInChI=1S/C17H12ClF4N3O3/c18-9-1-6-13-12(7-9)16(17(20,21)22,28-15(27)25-13)8-23-14(26)24-11-4-2-10(19)3-5-11/h1-7H,8H2,(H,25,27)(H2,23,24,26)
InChIKeyBJJLMCGAKMRHBT-UHFFFAOYSA-N
XLogP4.62
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.75
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-(4-fluorophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-(4-fluorophenyl)urea (CID 25254413) is 1-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-(4-fluorophenyl)urea is O=C(NCC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21)Nc1ccc(F)cc1.
What is the InChIKey of 1-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-(4-fluorophenyl)urea?
The InChIKey is BJJLMCGAKMRHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF4N3O3/c18-9-1-6-13-12(7-9)16(17(20,21)22,28-15(27)25-13)8-23-14(26)24-11-4-2-10(19)3-5-11/h1-7H,8H2,(H,25,27)(H2,23,24,26).
What are the key properties of 1-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-(4-fluorophenyl)urea?
1-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-(4-fluorophenyl)urea has a molecular weight of 417.75 g/mol, XLogP of 4.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 25254413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).