7,8-difluoro-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine

C10H12F2N2 — CID 90983821

IUPAC7,8-difluoro-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCN1CCNc2cc(F)c(F)cc2C1
InChIInChI=1S/C10H12F2N2/c1-14-3-2-13-10-5-9(12)8(11)4-7(10)6-14/h4-5,13H,2-3,6H2,1H3
InChIKeySTHKBMSGCRYWIQ-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.82
Rot. Bonds

About 7,8-difluoro-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine

7,8-difluoro-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine (PubChem CID 90983821) has the molecular formula C10H12F2N2 and a molecular weight of 198.22 g/mol. Its IUPAC name is 7,8-difluoro-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name7,8-difluoro-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine
PubChem CID90983821
Molecular FormulaC10H12F2N2
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name7,8-difluoro-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCN1CCNc2cc(F)c(F)cc2C1
InChIInChI=1S/C10H12F2N2/c1-14-3-2-13-10-5-9(12)8(11)4-7(10)6-14/h4-5,13H,2-3,6H2,1H3
InChIKeySTHKBMSGCRYWIQ-UHFFFAOYSA-N
XLogP1.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 7,8-difluoro-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine (CID 90983821) is 7,8-difluoro-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 7,8-difluoro-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 7,8-difluoro-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine is CN1CCNc2cc(F)c(F)cc2C1.
What is the InChIKey of 7,8-difluoro-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is STHKBMSGCRYWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2/c1-14-3-2-13-10-5-9(12)8(11)4-7(10)6-14/h4-5,13H,2-3,6H2,1H3.
What are the key properties of 7,8-difluoro-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
7,8-difluoro-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 198.22 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 90983821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).