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

C17H11ClF4N2O3 — CID 44550048

IUPACN-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-fluorobenzamide
SMILESO=C1Nc2ccc(Cl)cc2C(CNC(=O)c2ccccc2F)(C(F)(F)F)O1
InChIInChI=1S/C17H11ClF4N2O3/c18-9-5-6-13-11(7-9)16(17(20,21)22,27-15(26)24-13)8-23-14(25)10-3-1-2-4-12(10)19/h1-7H,8H2,(H,23,25)(H,24,26)
InChIKeyVVCOFLHFXDJSKZ-UHFFFAOYSA-N
MW402.73 g/mol
LogP4.23
Rot. Bonds3

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

N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-fluorobenzamide (PubChem CID 44550048) has the molecular formula C17H11ClF4N2O3 and a molecular weight of 402.73 g/mol. Its IUPAC name is N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-fluorobenzamide
PubChem CID44550048
Molecular FormulaC17H11ClF4N2O3
Molecular Weight402.73 g/mol
Exact Mass402.04
IUPAC NameN-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-fluorobenzamide
SMILESO=C1Nc2ccc(Cl)cc2C(CNC(=O)c2ccccc2F)(C(F)(F)F)O1
InChIInChI=1S/C17H11ClF4N2O3/c18-9-5-6-13-11(7-9)16(17(20,21)22,27-15(26)24-13)8-23-14(25)10-3-1-2-4-12(10)19/h1-7H,8H2,(H,23,25)(H,24,26)
InChIKeyVVCOFLHFXDJSKZ-UHFFFAOYSA-N
XLogP4.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.73
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-fluorobenzamide (CID 44550048) is N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-fluorobenzamide is O=C1Nc2ccc(Cl)cc2C(CNC(=O)c2ccccc2F)(C(F)(F)F)O1.
What is the InChIKey of N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-fluorobenzamide?
The InChIKey is VVCOFLHFXDJSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4N2O3/c18-9-5-6-13-11(7-9)16(17(20,21)22,27-15(26)24-13)8-23-14(25)10-3-1-2-4-12(10)19/h1-7H,8H2,(H,23,25)(H,24,26).
What are the key properties of N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-fluorobenzamide?
N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-fluorobenzamide has a molecular weight of 402.73 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 44550048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).