7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-4H-1,4-benzoxazin-3-one

C15H10ClF3N2O3 — CID 15023201

IUPAC7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(Oc3ncc(C(F)(F)F)cc3Cl)ccc2NC1=O
InChIInChI=1S/C15H10ClF3N2O3/c1-7-13(22)21-11-3-2-9(5-12(11)23-7)24-14-10(16)4-8(6-20-14)15(17,18)19/h2-7H,1H3,(H,21,22)
InChIKeyANOIYYUESKSJJN-UHFFFAOYSA-N
MW358.70 g/mol
LogP4.27
Rot. Bonds2

About 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-4H-1,4-benzoxazin-3-one

7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 15023201) has the molecular formula C15H10ClF3N2O3 and a molecular weight of 358.70 g/mol. Its IUPAC name is 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID15023201
Molecular FormulaC15H10ClF3N2O3
Molecular Weight358.70 g/mol
Exact Mass358.03
IUPAC Name7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(Oc3ncc(C(F)(F)F)cc3Cl)ccc2NC1=O
InChIInChI=1S/C15H10ClF3N2O3/c1-7-13(22)21-11-3-2-9(5-12(11)23-7)24-14-10(16)4-8(6-20-14)15(17,18)19/h2-7H,1H3,(H,21,22)
InChIKeyANOIYYUESKSJJN-UHFFFAOYSA-N
XLogP4.27
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.70
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-4H-1,4-benzoxazin-3-one (CID 15023201) is 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2cc(Oc3ncc(C(F)(F)F)cc3Cl)ccc2NC1=O.
What is the InChIKey of 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is ANOIYYUESKSJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O3/c1-7-13(22)21-11-3-2-9(5-12(11)23-7)24-14-10(16)4-8(6-20-14)15(17,18)19/h2-7H,1H3,(H,21,22).
What are the key properties of 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-4H-1,4-benzoxazin-3-one?
7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 358.70 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 15023201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).