3,3-diethyl-6,8-difluoro-1,2,4,5-tetrahydro-1,5-benzodiazepine

C13H18F2N2 — CID 115510199

IUPAC3,3-diethyl-6,8-difluoro-1,2,4,5-tetrahydro-1,5-benzodiazepine
SMILESCCC1(CC)CNc2cc(F)cc(F)c2NC1
InChIInChI=1S/C13H18F2N2/c1-3-13(4-2)7-16-11-6-9(14)5-10(15)12(11)17-8-13/h5-6,16-17H,3-4,7-8H2,1-2H3
InChIKeyVQABMDQCOQAFLE-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.61
Rot. Bonds2

About 3,3-diethyl-6,8-difluoro-1,2,4,5-tetrahydro-1,5-benzodiazepine

3,3-diethyl-6,8-difluoro-1,2,4,5-tetrahydro-1,5-benzodiazepine (PubChem CID 115510199) has the molecular formula C13H18F2N2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3,3-diethyl-6,8-difluoro-1,2,4,5-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name3,3-diethyl-6,8-difluoro-1,2,4,5-tetrahydro-1,5-benzodiazepine
PubChem CID115510199
Molecular FormulaC13H18F2N2
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name3,3-diethyl-6,8-difluoro-1,2,4,5-tetrahydro-1,5-benzodiazepine
SMILESCCC1(CC)CNc2cc(F)cc(F)c2NC1
InChIInChI=1S/C13H18F2N2/c1-3-13(4-2)7-16-11-6-9(14)5-10(15)12(11)17-8-13/h5-6,16-17H,3-4,7-8H2,1-2H3
InChIKeyVQABMDQCOQAFLE-UHFFFAOYSA-N
XLogP3.61
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-5,7-difluoro-3-methyl-1,2-dihydroindole
CID 106701849
6,8-difluoro-3,3,4-trimethyl-1,2-dihydroquinoxaline
CID 84621650
3-ethyl-5,7-difluoro-3,4-dihydro-1H-quinoxalin-2-one
CID 84621637
7-bromo-3,3-diethyl-5-fluoro-1,2-dihydroindole
CID 106701962
6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclopentane]
CID 113325806
3-[(2,4-difluorophenyl)methyl]-3-ethylazetidine
CID 79451763
6,8-difluorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]
CID 115510189
3,3-diethyl-1,2,4,5-tetrahydro-[1,4]diazepino[2,3-c]quinoline
CID 103965077
5,7-difluorospiro[1,2-dihydroindole-3,1'-cycloheptane]
CID 106701866
3,3-diethyl-7-fluoro-4,5-dihydro-1H-1,5-benzodiazepin-2-one
CID 113308842
5,7-difluoro-2-(2-methylsulfonylethyl)-1,2,3,4-tetrahydroquinoxaline
CID 115510148
4-ethyl-7-fluoro-3,3,6-trimethyl-1,2-dihydroquinoxaline
CID 103594586

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-6,8-difluoro-1,2,4,5-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 3,3-diethyl-6,8-difluoro-1,2,4,5-tetrahydro-1,5-benzodiazepine (CID 115510199) is 3,3-diethyl-6,8-difluoro-1,2,4,5-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 3,3-diethyl-6,8-difluoro-1,2,4,5-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 3,3-diethyl-6,8-difluoro-1,2,4,5-tetrahydro-1,5-benzodiazepine is CCC1(CC)CNc2cc(F)cc(F)c2NC1.
What is the InChIKey of 3,3-diethyl-6,8-difluoro-1,2,4,5-tetrahydro-1,5-benzodiazepine?
The InChIKey is VQABMDQCOQAFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2/c1-3-13(4-2)7-16-11-6-9(14)5-10(15)12(11)17-8-13/h5-6,16-17H,3-4,7-8H2,1-2H3.
What are the key properties of 3,3-diethyl-6,8-difluoro-1,2,4,5-tetrahydro-1,5-benzodiazepine?
3,3-diethyl-6,8-difluoro-1,2,4,5-tetrahydro-1,5-benzodiazepine has a molecular weight of 240.30 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-6,8-difluoro-1,2,4,5-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 115510199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).