6-chloro-2-ethyl-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine

C11H13ClFNO — CID 82719741

IUPAC6-chloro-2-ethyl-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCCC1Oc2cc(F)c(Cl)cc2NC1C
InChIInChI=1S/C11H13ClFNO/c1-3-10-6(2)14-9-4-7(12)8(13)5-11(9)15-10/h4-6,10,14H,3H2,1-2H3
InChIKeyZORAAUFFIRCMRH-UHFFFAOYSA-N
MW229.68 g/mol
LogP3.45
Rot. Bonds1

About 6-chloro-2-ethyl-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine

6-chloro-2-ethyl-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 82719741) has the molecular formula C11H13ClFNO and a molecular weight of 229.68 g/mol. Its IUPAC name is 6-chloro-2-ethyl-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-chloro-2-ethyl-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID82719741
Molecular FormulaC11H13ClFNO
Molecular Weight229.68 g/mol
Exact Mass229.07
IUPAC Name6-chloro-2-ethyl-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCCC1Oc2cc(F)c(Cl)cc2NC1C
InChIInChI=1S/C11H13ClFNO/c1-3-10-6(2)14-9-4-7(12)8(13)5-11(9)15-10/h4-6,10,14H,3H2,1-2H3
InChIKeyZORAAUFFIRCMRH-UHFFFAOYSA-N
XLogP3.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.68
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-chloro-2-ethyl-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine (CID 82719741) is 6-chloro-2-ethyl-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-chloro-2-ethyl-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-chloro-2-ethyl-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine is CCC1Oc2cc(F)c(Cl)cc2NC1C.
What is the InChIKey of 6-chloro-2-ethyl-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is ZORAAUFFIRCMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO/c1-3-10-6(2)14-9-4-7(12)8(13)5-11(9)15-10/h4-6,10,14H,3H2,1-2H3.
What are the key properties of 6-chloro-2-ethyl-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine?
6-chloro-2-ethyl-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 229.68 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 82719741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).