7,8-difluoro-3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine

C9H11F2NO — CID 91663177

IUPAC7,8-difluoro-3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine
SMILESCC1COC2=C(C=CC(F)C2F)N1
InChIInChI=1S/C9H11F2NO/c1-5-4-13-9-7(12-5)3-2-6(10)8(9)11/h2-3,5-6,8,12H,4H2,1H3
InChIKeyHUNSDDYMHLQAIB-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.45
Rot. Bonds

About 7,8-difluoro-3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine

7,8-difluoro-3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine (PubChem CID 91663177) has the molecular formula C9H11F2NO and a molecular weight of 187.19 g/mol. Its IUPAC name is 7,8-difluoro-3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name7,8-difluoro-3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine
PubChem CID91663177
Molecular FormulaC9H11F2NO
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name7,8-difluoro-3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine
SMILESCC1COC2=C(C=CC(F)C2F)N1
InChIInChI=1S/C9H11F2NO/c1-5-4-13-9-7(12-5)3-2-6(10)8(9)11/h2-3,5-6,8,12H,4H2,1H3
InChIKeyHUNSDDYMHLQAIB-UHFFFAOYSA-N
XLogP1.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3Z,5E)-5-fluoro-7,8,10,11-tetrahydro-2H-1,8-benzoxazecine
CID 135193067
6-Ethyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine
CID 146538348
5-fluoro-7,8,10,11-tetrahydro-2H-1,8-benzoxazecine
CID 157996314
3-(1,3-Difluoropropan-2-yloxy)-2-methyl-1,2-dihydropyridine
CID 173102360
4-fluoro-N-methyl-2-propoxycyclohexa-2,4-dien-1-amine
CID 174310276
1-(3,4-dihydro-2H-pyran-6-yl)-N-ethyl-2,2,2-trifluoroethanamine
CID 102649349
1-(3,4-dihydro-2H-pyran-6-yl)-N-ethyl-2,2-difluoroethanamine
CID 103517266
1-(3,4-dihydro-2H-pyran-6-yl)-2,2-difluoro-N-methylethanamine
CID 103517268
3,4,4a,5-tetrahydro-2H-1,4-benzoxazine
CID 19765014
6-Ethenyl-3-ethoxy-2-methyl-1,2-dihydropyridine
CID 70281155
3,4,7,8-tetrahydro-2H-1,4-benzoxazine
CID 142923167
ethane;3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine
CID 143610730

Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine?
The IUPAC name of 7,8-difluoro-3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine (CID 91663177) is 7,8-difluoro-3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine.
What is the SMILES notation for 7,8-difluoro-3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine?
The canonical SMILES for 7,8-difluoro-3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine is CC1COC2=C(C=CC(F)C2F)N1.
What is the InChIKey of 7,8-difluoro-3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine?
The InChIKey is HUNSDDYMHLQAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO/c1-5-4-13-9-7(12-5)3-2-6(10)8(9)11/h2-3,5-6,8,12H,4H2,1H3.
What are the key properties of 7,8-difluoro-3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine?
7,8-difluoro-3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine has a molecular weight of 187.19 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-3-methyl-3,4,7,8-tetrahydro-2H-1,4-benzoxazine is sourced from PubChem (CID 91663177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).