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

C9H9ClFNO — CID 82720878

IUPAC6-chloro-7-fluoro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC1CNc2cc(Cl)c(F)cc2O1
InChIInChI=1S/C9H9ClFNO/c1-5-4-12-8-2-6(10)7(11)3-9(8)13-5/h2-3,5,12H,4H2,1H3
InChIKeyOFQSXECVMLBFBB-UHFFFAOYSA-N
MW201.63 g/mol
LogP2.67
Rot. Bonds

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

6-chloro-7-fluoro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 82720878) has the molecular formula C9H9ClFNO and a molecular weight of 201.63 g/mol. Its IUPAC name is 6-chloro-7-fluoro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-chloro-7-fluoro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID82720878
Molecular FormulaC9H9ClFNO
Molecular Weight201.63 g/mol
Exact Mass201.04
IUPAC Name6-chloro-7-fluoro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC1CNc2cc(Cl)c(F)cc2O1
InChIInChI=1S/C9H9ClFNO/c1-5-4-12-8-2-6(10)7(11)3-9(8)13-5/h2-3,5,12H,4H2,1H3
InChIKeyOFQSXECVMLBFBB-UHFFFAOYSA-N
XLogP2.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.63
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-chloro-7-fluoro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine (CID 82720878) is 6-chloro-7-fluoro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-chloro-7-fluoro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-chloro-7-fluoro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine is CC1CNc2cc(Cl)c(F)cc2O1.
What is the InChIKey of 6-chloro-7-fluoro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is OFQSXECVMLBFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO/c1-5-4-12-8-2-6(10)7(11)3-9(8)13-5/h2-3,5,12H,4H2,1H3.
What are the key properties of 6-chloro-7-fluoro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine?
6-chloro-7-fluoro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 201.63 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 82720878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).