7-bromo-5-(2,6-difluorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-amine

C15H9BrF3N3 — CID 175585424

IUPAC7-bromo-5-(2,6-difluorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-amine
SMILESNC1=Nc2ccc(Br)c(F)c2C(c2c(F)cccc2F)=NC1
InChIInChI=1S/C15H9BrF3N3/c16-7-4-5-10-13(14(7)19)15(21-6-11(20)22-10)12-8(17)2-1-3-9(12)18/h1-5H,6H2,(H2,20,22)
InChIKeyWDZGOKXYGBOSQJ-UHFFFAOYSA-N
MW368.16 g/mol
LogP3.71
Rot. Bonds1

About 7-bromo-5-(2,6-difluorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-amine

7-bromo-5-(2,6-difluorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-amine (PubChem CID 175585424) has the molecular formula C15H9BrF3N3 and a molecular weight of 368.16 g/mol. Its IUPAC name is 7-bromo-5-(2,6-difluorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-amine.

Molecular Properties

Compound Name7-bromo-5-(2,6-difluorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-amine
PubChem CID175585424
Molecular FormulaC15H9BrF3N3
Molecular Weight368.16 g/mol
Exact Mass366.99
IUPAC Name7-bromo-5-(2,6-difluorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-amine
SMILESNC1=Nc2ccc(Br)c(F)c2C(c2c(F)cccc2F)=NC1
InChIInChI=1S/C15H9BrF3N3/c16-7-4-5-10-13(14(7)19)15(21-6-11(20)22-10)12-8(17)2-1-3-9(12)18/h1-5H,6H2,(H2,20,22)
InChIKeyWDZGOKXYGBOSQJ-UHFFFAOYSA-N
XLogP3.71
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.16
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-Bromo-2-tert-butyl-4-phenyl-5-propan-2-ylidene-1,3-benzodiazepine
CID 155775490
2-{[2-Amino-5-bromo-alpha-(2-fluorophenyl)benzylidene]amino}ethanol
CID 13341587
2-amino-7-fluoro-5-(o-fluorophenyl)-3H-1,4-benzodiazepine
CID 15079732
[6-bromo-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazine
CID 20313584
7-fluoro-5-phenyl-3H-1,4-benzodiazepin-2-amine
CID 22153689
7-bromo-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-amine
CID 22153716
1-[7-bromo-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-methylhydrazine
CID 53867616
1-[7-bromo-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-methylhydrazine
CID 54419866
7-bromo-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine
CID 57732424
N'-(4-bromophenyl)-2-fluorobenzenecarboximidamide
CID 57898015
N'-(4-Bromophenyl)-2,6-difluorobenzene-1-carboximidamide
CID 59251282
7-Bromo-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-amine
CID 70085417

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(2,6-difluorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-amine?
The IUPAC name of 7-bromo-5-(2,6-difluorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-amine (CID 175585424) is 7-bromo-5-(2,6-difluorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-amine.
What is the SMILES notation for 7-bromo-5-(2,6-difluorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-amine?
The canonical SMILES for 7-bromo-5-(2,6-difluorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-amine is NC1=Nc2ccc(Br)c(F)c2C(c2c(F)cccc2F)=NC1.
What is the InChIKey of 7-bromo-5-(2,6-difluorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-amine?
The InChIKey is WDZGOKXYGBOSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3N3/c16-7-4-5-10-13(14(7)19)15(21-6-11(20)22-10)12-8(17)2-1-3-9(12)18/h1-5H,6H2,(H2,20,22).
What are the key properties of 7-bromo-5-(2,6-difluorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-amine?
7-bromo-5-(2,6-difluorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-amine has a molecular weight of 368.16 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(2,6-difluorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-amine is sourced from PubChem (CID 175585424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).