7-bromo-5-fluoro-5-methyl-1,2,3,4-tetrahydro-1-benzazepine

C11H13BrFN — CID 84729417

IUPAC7-bromo-5-fluoro-5-methyl-1,2,3,4-tetrahydro-1-benzazepine
SMILESCC1(F)CCCNc2ccc(Br)cc21
InChIInChI=1S/C11H13BrFN/c1-11(13)5-2-6-14-10-4-3-8(12)7-9(10)11/h3-4,7,14H,2,5-6H2,1H3
InChIKeyBIKLKISQYCJMFN-UHFFFAOYSA-N
MW258.13 g/mol
LogP3.84
Rot. Bonds

About 7-bromo-5-fluoro-5-methyl-1,2,3,4-tetrahydro-1-benzazepine

7-bromo-5-fluoro-5-methyl-1,2,3,4-tetrahydro-1-benzazepine (PubChem CID 84729417) has the molecular formula C11H13BrFN and a molecular weight of 258.13 g/mol. Its IUPAC name is 7-bromo-5-fluoro-5-methyl-1,2,3,4-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name7-bromo-5-fluoro-5-methyl-1,2,3,4-tetrahydro-1-benzazepine
PubChem CID84729417
Molecular FormulaC11H13BrFN
Molecular Weight258.13 g/mol
Exact Mass257.02
IUPAC Name7-bromo-5-fluoro-5-methyl-1,2,3,4-tetrahydro-1-benzazepine
SMILESCC1(F)CCCNc2ccc(Br)cc21
InChIInChI=1S/C11H13BrFN/c1-11(13)5-2-6-14-10-4-3-8(12)7-9(10)11/h3-4,7,14H,2,5-6H2,1H3
InChIKeyBIKLKISQYCJMFN-UHFFFAOYSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-fluoro-5-methyl-1,2,3,4-tetrahydro-1-benzazepine?
The IUPAC name of 7-bromo-5-fluoro-5-methyl-1,2,3,4-tetrahydro-1-benzazepine (CID 84729417) is 7-bromo-5-fluoro-5-methyl-1,2,3,4-tetrahydro-1-benzazepine.
What is the SMILES notation for 7-bromo-5-fluoro-5-methyl-1,2,3,4-tetrahydro-1-benzazepine?
The canonical SMILES for 7-bromo-5-fluoro-5-methyl-1,2,3,4-tetrahydro-1-benzazepine is CC1(F)CCCNc2ccc(Br)cc21.
What is the InChIKey of 7-bromo-5-fluoro-5-methyl-1,2,3,4-tetrahydro-1-benzazepine?
The InChIKey is BIKLKISQYCJMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN/c1-11(13)5-2-6-14-10-4-3-8(12)7-9(10)11/h3-4,7,14H,2,5-6H2,1H3.
What are the key properties of 7-bromo-5-fluoro-5-methyl-1,2,3,4-tetrahydro-1-benzazepine?
7-bromo-5-fluoro-5-methyl-1,2,3,4-tetrahydro-1-benzazepine has a molecular weight of 258.13 g/mol, XLogP of 3.84, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-fluoro-5-methyl-1,2,3,4-tetrahydro-1-benzazepine is sourced from PubChem (CID 84729417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).