1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazepine

C12H10BrFN2 — CID 142791344

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazepine
SMILESFc1cc(Br)ccc1CN1C=CC=NC=C1
InChIInChI=1S/C12H10BrFN2/c13-11-3-2-10(12(14)8-11)9-16-6-1-4-15-5-7-16/h1-8H,9H2
InChIKeyCPQPLMMENDMQQC-UHFFFAOYSA-N
MW281.13 g/mol
LogP3.46
Rot. Bonds2

About 1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazepine

1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazepine (PubChem CID 142791344) has the molecular formula C12H10BrFN2 and a molecular weight of 281.13 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazepine.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazepine
PubChem CID142791344
Molecular FormulaC12H10BrFN2
Molecular Weight281.13 g/mol
Exact Mass280.00
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazepine
SMILESFc1cc(Br)ccc1CN1C=CC=NC=C1
InChIInChI=1S/C12H10BrFN2/c13-11-3-2-10(12(14)8-11)9-16-6-1-4-15-5-7-16/h1-8H,9H2
InChIKeyCPQPLMMENDMQQC-UHFFFAOYSA-N
XLogP3.46
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.13
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 88874839
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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazepine?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazepine (CID 142791344) is 1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazepine.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazepine?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazepine is Fc1cc(Br)ccc1CN1C=CC=NC=C1.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazepine?
The InChIKey is CPQPLMMENDMQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2/c13-11-3-2-10(12(14)8-11)9-16-6-1-4-15-5-7-16/h1-8H,9H2.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazepine?
1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazepine has a molecular weight of 281.13 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazepine is sourced from PubChem (CID 142791344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).