6-bromo-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine

C9H7BrF3NO — CID 122163559

IUPAC6-bromo-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESFC(F)(F)c1cc(Br)cc2c1OCCN2
InChIInChI=1S/C9H7BrF3NO/c10-5-3-6(9(11,12)13)8-7(4-5)14-1-2-15-8/h3-4,14H,1-2H2
InChIKeyKCHMSPNPXJRRCR-UHFFFAOYSA-N
MW282.06 g/mol
LogP3.27
Rot. Bonds

About 6-bromo-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine

6-bromo-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 122163559) has the molecular formula C9H7BrF3NO and a molecular weight of 282.06 g/mol. Its IUPAC name is 6-bromo-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-bromo-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID122163559
Molecular FormulaC9H7BrF3NO
Molecular Weight282.06 g/mol
Exact Mass280.97
IUPAC Name6-bromo-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESFC(F)(F)c1cc(Br)cc2c1OCCN2
InChIInChI=1S/C9H7BrF3NO/c10-5-3-6(9(11,12)13)8-7(4-5)14-1-2-15-8/h3-4,14H,1-2H2
InChIKeyKCHMSPNPXJRRCR-UHFFFAOYSA-N
XLogP3.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.06
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-2,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 71755610
6-Bromo-3,4-dihydro-2H-benzo[b][1,4]oxazine
CID 10727336
8-(Trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 16244458
6-bromo-7-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 66648512
7-bromo-6-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 67186697
8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine hydrochloride
CID 45480337
6-bromo-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 122155377
6-bromo-2,2-difluoro-3,4-dihydro-2H-1,4-benzoxazine
CID 155973272
8-bromo-2,2-difluoro-3,4-dihydro-2H-1,4-benzoxazine
CID 165606901
(3R)-3-(3-bromophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 57325804
6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 12000269
8-bromo-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine
CID 45043239

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-bromo-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine (CID 122163559) is 6-bromo-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-bromo-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-bromo-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine is FC(F)(F)c1cc(Br)cc2c1OCCN2.
What is the InChIKey of 6-bromo-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is KCHMSPNPXJRRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO/c10-5-3-6(9(11,12)13)8-7(4-5)14-1-2-15-8/h3-4,14H,1-2H2.
What are the key properties of 6-bromo-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine?
6-bromo-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 282.06 g/mol, XLogP of 3.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 122163559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).