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

C17H11ClF4N2O4 — CID 44549928

IUPAC[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl N-(4-fluorophenyl)carbamate
SMILESO=C(Nc1ccc(F)cc1)OCC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C17H11ClF4N2O4/c18-9-1-6-13-12(7-9)16(17(20,21)22,28-15(26)24-13)8-27-14(25)23-11-4-2-10(19)3-5-11/h1-7H,8H2,(H,23,25)(H,24,26)
InChIKeySTVRTRQYADRHPO-UHFFFAOYSA-N
MW418.73 g/mol
LogP5.05
Rot. Bonds3

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

[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl N-(4-fluorophenyl)carbamate (PubChem CID 44549928) has the molecular formula C17H11ClF4N2O4 and a molecular weight of 418.73 g/mol. Its IUPAC name is [6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Name[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl N-(4-fluorophenyl)carbamate
PubChem CID44549928
Molecular FormulaC17H11ClF4N2O4
Molecular Weight418.73 g/mol
Exact Mass418.03
IUPAC Name[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl N-(4-fluorophenyl)carbamate
SMILESO=C(Nc1ccc(F)cc1)OCC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C17H11ClF4N2O4/c18-9-1-6-13-12(7-9)16(17(20,21)22,28-15(26)24-13)8-27-14(25)23-11-4-2-10(19)3-5-11/h1-7H,8H2,(H,23,25)(H,24,26)
InChIKeySTVRTRQYADRHPO-UHFFFAOYSA-N
XLogP5.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.73
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl N-(4-fluorophenyl)carbamate?
The IUPAC name of [6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl N-(4-fluorophenyl)carbamate (CID 44549928) is [6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl N-(4-fluorophenyl)carbamate.
What is the SMILES notation for [6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl N-(4-fluorophenyl)carbamate?
The canonical SMILES for [6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl N-(4-fluorophenyl)carbamate is O=C(Nc1ccc(F)cc1)OCC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of [6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl N-(4-fluorophenyl)carbamate?
The InChIKey is STVRTRQYADRHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4N2O4/c18-9-1-6-13-12(7-9)16(17(20,21)22,28-15(26)24-13)8-27-14(25)23-11-4-2-10(19)3-5-11/h1-7H,8H2,(H,23,25)(H,24,26).
What are the key properties of [6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl N-(4-fluorophenyl)carbamate?
[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl N-(4-fluorophenyl)carbamate has a molecular weight of 418.73 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 44549928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).