6-(3-chloro-4-fluoroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one

C19H20ClFN2O2 — CID 11233809

IUPAC6-(3-chloro-4-fluoroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one
SMILESCCC1(CC)OC(=O)N(C)c2ccc(Nc3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C19H20ClFN2O2/c1-4-19(5-2)14-10-12(7-9-17(14)23(3)18(24)25-19)22-13-6-8-16(21)15(20)11-13/h6-11,22H,4-5H2,1-3H3
InChIKeyQIELGRBRJQENGT-UHFFFAOYSA-N
MW362.83 g/mol
LogP5.82
Rot. Bonds4

About 6-(3-chloro-4-fluoroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one

6-(3-chloro-4-fluoroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one (PubChem CID 11233809) has the molecular formula C19H20ClFN2O2 and a molecular weight of 362.83 g/mol. Its IUPAC name is 6-(3-chloro-4-fluoroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-(3-chloro-4-fluoroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one
PubChem CID11233809
Molecular FormulaC19H20ClFN2O2
Molecular Weight362.83 g/mol
Exact Mass362.12
IUPAC Name6-(3-chloro-4-fluoroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one
SMILESCCC1(CC)OC(=O)N(C)c2ccc(Nc3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C19H20ClFN2O2/c1-4-19(5-2)14-10-12(7-9-17(14)23(3)18(24)25-19)22-13-6-8-16(21)15(20)11-13/h6-11,22H,4-5H2,1-3H3
InChIKeyQIELGRBRJQENGT-UHFFFAOYSA-N
XLogP5.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.83
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluoroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one?
The IUPAC name of 6-(3-chloro-4-fluoroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one (CID 11233809) is 6-(3-chloro-4-fluoroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-(3-chloro-4-fluoroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one?
The canonical SMILES for 6-(3-chloro-4-fluoroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one is CCC1(CC)OC(=O)N(C)c2ccc(Nc3ccc(F)c(Cl)c3)cc21.
What is the InChIKey of 6-(3-chloro-4-fluoroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one?
The InChIKey is QIELGRBRJQENGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O2/c1-4-19(5-2)14-10-12(7-9-17(14)23(3)18(24)25-19)22-13-6-8-16(21)15(20)11-13/h6-11,22H,4-5H2,1-3H3.
What are the key properties of 6-(3-chloro-4-fluoroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one?
6-(3-chloro-4-fluoroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one has a molecular weight of 362.83 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluoroanilino)-4,4-diethyl-1-methyl-3,1-benzoxazin-2-one is sourced from PubChem (CID 11233809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).