2-[7-chloro-5-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-4-yl]-5-(trifluoromethyl)pyridazin-3-one

C16H12ClF4N3O2 — CID 70011121

IUPAC2-[7-chloro-5-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-4-yl]-5-(trifluoromethyl)pyridazin-3-one
SMILESCC(C)Cc1nc2c(-n3ncc(C(F)(F)F)cc3=O)c(F)cc(Cl)c2o1
InChIInChI=1S/C16H12ClF4N3O2/c1-7(2)3-11-23-13-14(10(18)5-9(17)15(13)26-11)24-12(25)4-8(6-22-24)16(19,20)21/h4-7H,3H2,1-2H3
InChIKeyLNYHDOULYDFHGL-UHFFFAOYSA-N
MW389.74 g/mol
LogP4.38
Rot. Bonds3

About 2-[7-chloro-5-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-4-yl]-5-(trifluoromethyl)pyridazin-3-one

2-[7-chloro-5-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-4-yl]-5-(trifluoromethyl)pyridazin-3-one (PubChem CID 70011121) has the molecular formula C16H12ClF4N3O2 and a molecular weight of 389.74 g/mol. Its IUPAC name is 2-[7-chloro-5-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-4-yl]-5-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[7-chloro-5-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-4-yl]-5-(trifluoromethyl)pyridazin-3-one
PubChem CID70011121
Molecular FormulaC16H12ClF4N3O2
Molecular Weight389.74 g/mol
Exact Mass389.06
IUPAC Name2-[7-chloro-5-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-4-yl]-5-(trifluoromethyl)pyridazin-3-one
SMILESCC(C)Cc1nc2c(-n3ncc(C(F)(F)F)cc3=O)c(F)cc(Cl)c2o1
InChIInChI=1S/C16H12ClF4N3O2/c1-7(2)3-11-23-13-14(10(18)5-9(17)15(13)26-11)24-12(25)4-8(6-22-24)16(19,20)21/h4-7H,3H2,1-2H3
InChIKeyLNYHDOULYDFHGL-UHFFFAOYSA-N
XLogP4.38
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.74
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-4-yl]-5-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[7-chloro-5-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-4-yl]-5-(trifluoromethyl)pyridazin-3-one (CID 70011121) is 2-[7-chloro-5-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-4-yl]-5-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[7-chloro-5-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-4-yl]-5-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[7-chloro-5-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-4-yl]-5-(trifluoromethyl)pyridazin-3-one is CC(C)Cc1nc2c(-n3ncc(C(F)(F)F)cc3=O)c(F)cc(Cl)c2o1.
What is the InChIKey of 2-[7-chloro-5-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-4-yl]-5-(trifluoromethyl)pyridazin-3-one?
The InChIKey is LNYHDOULYDFHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4N3O2/c1-7(2)3-11-23-13-14(10(18)5-9(17)15(13)26-11)24-12(25)4-8(6-22-24)16(19,20)21/h4-7H,3H2,1-2H3.
What are the key properties of 2-[7-chloro-5-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-4-yl]-5-(trifluoromethyl)pyridazin-3-one?
2-[7-chloro-5-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-4-yl]-5-(trifluoromethyl)pyridazin-3-one has a molecular weight of 389.74 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-5-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-4-yl]-5-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 70011121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).