3-(4-fluoro-3-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine

C17H18FNO — CID 103314398

IUPAC3-(4-fluoro-3-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESCc1cc(OC2CCc3ccccc3NC2)ccc1F
InChIInChI=1S/C17H18FNO/c1-12-10-14(8-9-16(12)18)20-15-7-6-13-4-2-3-5-17(13)19-11-15/h2-5,8-10,15,19H,6-7,11H2,1H3
InChIKeyJUFNXVMZNDWUAC-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.94
Rot. Bonds2

About 3-(4-fluoro-3-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine

3-(4-fluoro-3-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine (PubChem CID 103314398) has the molecular formula C17H18FNO and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
PubChem CID103314398
Molecular FormulaC17H18FNO
Molecular Weight271.34 g/mol
Exact Mass271.14
IUPAC Name3-(4-fluoro-3-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESCc1cc(OC2CCc3ccccc3NC2)ccc1F
InChIInChI=1S/C17H18FNO/c1-12-10-14(8-9-16(12)18)20-15-7-6-13-4-2-3-5-17(13)19-11-15/h2-5,8-10,15,19H,6-7,11H2,1H3
InChIKeyJUFNXVMZNDWUAC-UHFFFAOYSA-N
XLogP3.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.94
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-(3-bromo-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314408
3-(4-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314319
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-(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-(4-fluoro-3-methylphenoxy)-1-methylpiperidine
CID 90260319
3-(2-chlorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314300
3-(2,2-difluoroethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314400
3-(1-propylpyrazol-4-yl)oxy-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314416
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314422

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The IUPAC name of 3-(4-fluoro-3-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine (CID 103314398) is 3-(4-fluoro-3-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for 3-(4-fluoro-3-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The canonical SMILES for 3-(4-fluoro-3-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine is Cc1cc(OC2CCc3ccccc3NC2)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The InChIKey is JUFNXVMZNDWUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO/c1-12-10-14(8-9-16(12)18)20-15-7-6-13-4-2-3-5-17(13)19-11-15/h2-5,8-10,15,19H,6-7,11H2,1H3.
What are the key properties of 3-(4-fluoro-3-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
3-(4-fluoro-3-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine has a molecular weight of 271.34 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 103314398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).