(3S)-7,8-difluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine;sulfuric acid

C9H11F2NO5S — CID 169438417

IUPAC(3S)-7,8-difluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine;sulfuric acid
SMILESC[C@H]1COc2c(ccc(F)c2F)N1.O=S(=O)(O)O
InChIInChI=1S/C9H9F2NO.H2O4S/c1-5-4-13-9-7(12-5)3-2-6(10)8(9)11;1-5(2,3)4/h2-3,5,12H,4H2,1H3;(H2,1,2,3,4)/t5-;/m0./s1
InChIKeyMCXZRUHFGLVFKS-JEDNCBNOSA-N
MW283.25 g/mol
LogP1.50
Rot. Bonds

About (3S)-7,8-difluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine;sulfuric acid

(3S)-7,8-difluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine;sulfuric acid (PubChem CID 169438417) has the molecular formula C9H11F2NO5S and a molecular weight of 283.25 g/mol. Its IUPAC name is (3S)-7,8-difluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine;sulfuric acid.

Molecular Properties

Compound Name(3S)-7,8-difluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine;sulfuric acid
PubChem CID169438417
Molecular FormulaC9H11F2NO5S
Molecular Weight283.25 g/mol
Exact Mass283.03
IUPAC Name(3S)-7,8-difluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine;sulfuric acid
SMILESC[C@H]1COc2c(ccc(F)c2F)N1.O=S(=O)(O)O
InChIInChI=1S/C9H9F2NO.H2O4S/c1-5-4-13-9-7(12-5)3-2-6(10)8(9)11;1-5(2,3)4/h2-3,5,12H,4H2,1H3;(H2,1,2,3,4)/t5-;/m0./s1
InChIKeyMCXZRUHFGLVFKS-JEDNCBNOSA-N
XLogP1.50
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate
CID 67374009
1-[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 15006717
5,6-difluoro-1H-2,4,1-benzodioxazine
CID 66759615
methyl 6,7-difluoro-2,3-dihydro-1-benzofuran-3-carboxylate
CID 165462889
8-bromo-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid
CID 135369850
7,8-difluoro-N,3-dimethyl-3,4-dihydro-2H-chromen-4-amine
CID 82234776
N-ethyl-7,8-difluoro-3-methyl-3,4-dihydro-2H-chromen-4-amine
CID 82236018
3-ethyl-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine
CID 84618499
(3S)-6-bromo-3-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 94977042
5-bromo-6-fluoro-2-methyl-1,2,3,4-tetrahydroquinoline
CID 12896817
3,6,7-trimethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82229721
diethyl 2-[[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate
CID 11089557

Frequently Asked Questions

What is the IUPAC name of (3S)-7,8-difluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine;sulfuric acid?
The IUPAC name of (3S)-7,8-difluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine;sulfuric acid (CID 169438417) is (3S)-7,8-difluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine;sulfuric acid.
What is the SMILES notation for (3S)-7,8-difluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine;sulfuric acid?
The canonical SMILES for (3S)-7,8-difluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine;sulfuric acid is C[C@H]1COc2c(ccc(F)c2F)N1.O=S(=O)(O)O.
What is the InChIKey of (3S)-7,8-difluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine;sulfuric acid?
The InChIKey is MCXZRUHFGLVFKS-JEDNCBNOSA-N. The full InChI is InChI=1S/C9H9F2NO.H2O4S/c1-5-4-13-9-7(12-5)3-2-6(10)8(9)11;1-5(2,3)4/h2-3,5,12H,4H2,1H3;(H2,1,2,3,4)/t5-;/m0./s1.
What are the key properties of (3S)-7,8-difluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine;sulfuric acid?
(3S)-7,8-difluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine;sulfuric acid has a molecular weight of 283.25 g/mol, XLogP of 1.50, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7,8-difluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine;sulfuric acid is sourced from PubChem (CID 169438417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).