1-[7-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylethanone

C21H19Cl2F4NO2 — CID 58857211

IUPAC1-[7-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCCc2cc(C(O)(C(F)(F)Cl)C(F)(F)Cl)ccc21
InChIInChI=1S/C21H19Cl2F4NO2/c22-20(24,25)19(30,21(23,26)27)16-9-10-17-15(13-16)8-4-5-11-28(17)18(29)12-14-6-2-1-3-7-14/h1-3,6-7,9-10,13,30H,4-5,8,11-12H2
InChIKeyMGJZEDJDCGXYHK-UHFFFAOYSA-N
MW464.29 g/mol
LogP5.45
Rot. Bonds5

About 1-[7-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylethanone

1-[7-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylethanone (PubChem CID 58857211) has the molecular formula C21H19Cl2F4NO2 and a molecular weight of 464.29 g/mol. Its IUPAC name is 1-[7-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[7-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylethanone
PubChem CID58857211
Molecular FormulaC21H19Cl2F4NO2
Molecular Weight464.29 g/mol
Exact Mass463.07
IUPAC Name1-[7-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCCc2cc(C(O)(C(F)(F)Cl)C(F)(F)Cl)ccc21
InChIInChI=1S/C21H19Cl2F4NO2/c22-20(24,25)19(30,21(23,26)27)16-9-10-17-15(13-16)8-4-5-11-28(17)18(29)12-14-6-2-1-3-7-14/h1-3,6-7,9-10,13,30H,4-5,8,11-12H2
InChIKeyMGJZEDJDCGXYHK-UHFFFAOYSA-N
XLogP5.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.29
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 59344774
2-(1,3-benzodioxol-5-yl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 58857169
2-(3-chlorophenyl)-1-[7-(1,1,1,3-tetrafluoro-2-hydroxybut-3-en-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 89362328
2-(2-methoxyphenyl)-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 59344805
(2S)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 16659899
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methanone
CID 58857265
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338653
[(1S)-2-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 58857267
[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-thiophen-2-ylmethanone
CID 58857201
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 669074
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-phenylacetate
CID 55319315
2-(3-bromophenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 100699588

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[7-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylethanone (CID 58857211) is 1-[7-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[7-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[7-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCCCc2cc(C(O)(C(F)(F)Cl)C(F)(F)Cl)ccc21.
What is the InChIKey of 1-[7-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylethanone?
The InChIKey is MGJZEDJDCGXYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F4NO2/c22-20(24,25)19(30,21(23,26)27)16-9-10-17-15(13-16)8-4-5-11-28(17)18(29)12-14-6-2-1-3-7-14/h1-3,6-7,9-10,13,30H,4-5,8,11-12H2.
What are the key properties of 1-[7-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylethanone?
1-[7-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylethanone has a molecular weight of 464.29 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylethanone is sourced from PubChem (CID 58857211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).