4-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C16H14BrF2NO — CID 106268987

IUPAC4-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESFc1ccc(Br)c(F)c1CN1CCOc2ccccc2C1
InChIInChI=1S/C16H14BrF2NO/c17-13-5-6-14(18)12(16(13)19)10-20-7-8-21-15-4-2-1-3-11(15)9-20/h1-6H,7-10H2
InChIKeyKSJTXYYDMHKLQW-UHFFFAOYSA-N
MW354.19 g/mol
LogP4.12
Rot. Bonds2

About 4-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

4-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 106268987) has the molecular formula C16H14BrF2NO and a molecular weight of 354.19 g/mol. Its IUPAC name is 4-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID106268987
Molecular FormulaC16H14BrF2NO
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC Name4-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESFc1ccc(Br)c(F)c1CN1CCOc2ccccc2C1
InChIInChI=1S/C16H14BrF2NO/c17-13-5-6-14(18)12(16(13)19)10-20-7-8-21-15-4-2-1-3-11(15)9-20/h1-6H,7-10H2
InChIKeyKSJTXYYDMHKLQW-UHFFFAOYSA-N
XLogP4.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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CID 135397656
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CID 764311
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CID 23378645
N-benzyl-2-(2-bromo-4,6-dimethylphenoxy)-N-methylethanamine
CID 888153
N-[2-(benzyloxy)-5-bromobenzyl]-N-(3-ethoxypropyl)amine
CID 1814803
N-benzyl-3-(2-bromophenoxy)-N-methyl-1-propanamine
CID 2184268
{5-Bromo-2-[(2-fluorobenzyl)oxy]benzyl}(tetrahydro-2-furanylmethyl)amine hydrochloride
CID 2964126
{5-Bromo-2-[(4-fluorobenzyl)oxy]benzyl}(tetrahydro-2-furanylmethyl)amine hydrochloride
CID 2972212
1-[(5-Bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-bromophenoxy)propan-2-ol
CID 5173324
(5-bromo-2-(4-(trifluoromethyl)phenoxy)phenyl)-N,N-dimethylmethanamine
CID 44568174
(5-Bromo-2-ethoxy-benzyl)-diethyl-amine
CID 16682467
US11203600, Example 2
CID 135382454

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 106268987) is 4-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is Fc1ccc(Br)c(F)c1CN1CCOc2ccccc2C1.
What is the InChIKey of 4-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is KSJTXYYDMHKLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2NO/c17-13-5-6-14(18)12(16(13)19)10-20-7-8-21-15-4-2-1-3-11(15)9-20/h1-6H,7-10H2.
What are the key properties of 4-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 354.19 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 106268987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).