3-(3-bromo-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine

C16H15BrFNO — CID 103314408

IUPAC3-(3-bromo-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESFc1ccc(OC2CCc3ccccc3NC2)cc1Br
InChIInChI=1S/C16H15BrFNO/c17-14-9-12(7-8-15(14)18)20-13-6-5-11-3-1-2-4-16(11)19-10-13/h1-4,7-9,13,19H,5-6,10H2
InChIKeyVFPFOSXLXIRSPS-UHFFFAOYSA-N
MW336.20 g/mol
LogP4.39
Rot. Bonds2

About 3-(3-bromo-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine

3-(3-bromo-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine (PubChem CID 103314408) has the molecular formula C16H15BrFNO and a molecular weight of 336.20 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
PubChem CID103314408
Molecular FormulaC16H15BrFNO
Molecular Weight336.20 g/mol
Exact Mass335.03
IUPAC Name3-(3-bromo-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESFc1ccc(OC2CCc3ccccc3NC2)cc1Br
InChIInChI=1S/C16H15BrFNO/c17-14-9-12(7-8-15(14)18)20-13-6-5-11-3-1-2-4-16(11)19-10-13/h1-4,7-9,13,19H,5-6,10H2
InChIKeyVFPFOSXLXIRSPS-UHFFFAOYSA-N
XLogP4.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314344
3-(4-fluoro-3-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314398
3-(3-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314313
(3R)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 124637397
3-(4-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314319
(3S)-3-(3-bromo-4-fluorophenoxy)pyrrolidine
CID 83234121
3-(3-ethylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314321
3-(3-ethoxyphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314356
4-(3-bromo-4-fluorophenoxy)piperidine
CID 83235035
3-(2-chlorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314300
3-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 84717070
3-(2,2-difluoroethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314400

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The IUPAC name of 3-(3-bromo-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine (CID 103314408) is 3-(3-bromo-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for 3-(3-bromo-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The canonical SMILES for 3-(3-bromo-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine is Fc1ccc(OC2CCc3ccccc3NC2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The InChIKey is VFPFOSXLXIRSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO/c17-14-9-12(7-8-15(14)18)20-13-6-5-11-3-1-2-4-16(11)19-10-13/h1-4,7-9,13,19H,5-6,10H2.
What are the key properties of 3-(3-bromo-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
3-(3-bromo-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine has a molecular weight of 336.20 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 103314408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).