7-bromo-8-fluoro-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine

C11H14BrFN2 — CID 116739886

IUPAC7-bromo-8-fluoro-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine
SMILESCC1(C)CCNc2cc(F)c(Br)cc2N1
InChIInChI=1S/C11H14BrFN2/c1-11(2)3-4-14-9-6-8(13)7(12)5-10(9)15-11/h5-6,14-15H,3-4H2,1-2H3
InChIKeyHRDFQIZBSVVXRV-UHFFFAOYSA-N
MW273.15 g/mol
LogP3.59
Rot. Bonds

About 7-bromo-8-fluoro-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine

7-bromo-8-fluoro-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine (PubChem CID 116739886) has the molecular formula C11H14BrFN2 and a molecular weight of 273.15 g/mol. Its IUPAC name is 7-bromo-8-fluoro-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name7-bromo-8-fluoro-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine
PubChem CID116739886
Molecular FormulaC11H14BrFN2
Molecular Weight273.15 g/mol
Exact Mass272.03
IUPAC Name7-bromo-8-fluoro-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine
SMILESCC1(C)CCNc2cc(F)c(Br)cc2N1
InChIInChI=1S/C11H14BrFN2/c1-11(2)3-4-14-9-6-8(13)7(12)5-10(9)15-11/h5-6,14-15H,3-4H2,1-2H3
InChIKeyHRDFQIZBSVVXRV-UHFFFAOYSA-N
XLogP3.59
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.15
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-7-fluorospiro[2,4-dihydro-1H-quinoxaline-3,1'-cyclopentane]
CID 116739882
7-bromo-8-fluoro-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115429310
7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine
CID 83002503
7-bromo-8-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 79290408
6-bromo-7-fluoro-3'-methylspiro[2,4-dihydro-1H-quinoxaline-3,1'-cyclohexane]
CID 116739887
7-bromo-3,3-diethyl-8-fluoro-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115431525
5-bromo-6-fluoro-3,3-dimethyl-1,2-dihydroindole;hydrochloride
CID 136576261
7-fluoro-8-methylspiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]
CID 103594604
6-fluoro-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine
CID 130526508
7-bromo-8-fluoro-5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 83825733
6-fluoro-7-methyl-1,2,3,4-tetrahydroquinoxaline
CID 103594535
6-bromo-7-fluoro-2-(methoxymethyl)-1,2,3,4-tetrahydroquinoxaline
CID 81082002

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-fluoro-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 7-bromo-8-fluoro-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine (CID 116739886) is 7-bromo-8-fluoro-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 7-bromo-8-fluoro-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 7-bromo-8-fluoro-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine is CC1(C)CCNc2cc(F)c(Br)cc2N1.
What is the InChIKey of 7-bromo-8-fluoro-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine?
The InChIKey is HRDFQIZBSVVXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2/c1-11(2)3-4-14-9-6-8(13)7(12)5-10(9)15-11/h5-6,14-15H,3-4H2,1-2H3.
What are the key properties of 7-bromo-8-fluoro-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine?
7-bromo-8-fluoro-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine has a molecular weight of 273.15 g/mol, XLogP of 3.59, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-fluoro-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 116739886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).