2,2,2-trifluoro-1-(7-iodo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

C12H11F3INO — CID 18943620

IUPAC2,2,2-trifluoro-1-(7-iodo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESO=C(N1CCc2ccc(I)cc2CC1)C(F)(F)F
InChIInChI=1S/C12H11F3INO/c13-12(14,15)11(18)17-5-3-8-1-2-10(16)7-9(8)4-6-17/h1-2,7H,3-6H2
InChIKeyNMCRSTJKMKHEMK-UHFFFAOYSA-N
MW369.12 g/mol
LogP2.78
Rot. Bonds

About 2,2,2-trifluoro-1-(7-iodo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

2,2,2-trifluoro-1-(7-iodo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (PubChem CID 18943620) has the molecular formula C12H11F3INO and a molecular weight of 369.12 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(7-iodo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(7-iodo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
PubChem CID18943620
Molecular FormulaC12H11F3INO
Molecular Weight369.12 g/mol
Exact Mass368.98
IUPAC Name2,2,2-trifluoro-1-(7-iodo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESO=C(N1CCc2ccc(I)cc2CC1)C(F)(F)F
InChIInChI=1S/C12H11F3INO/c13-12(14,15)11(18)17-5-3-8-1-2-10(16)7-9(8)4-6-17/h1-2,7H,3-6H2
InChIKeyNMCRSTJKMKHEMK-UHFFFAOYSA-N
XLogP2.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.12
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-1-(7-iodo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone with MolForge

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Related Compounds

N-Trifluoroacetyldeoxyephedrine
CID 4601088
3-methyl-4,5-dihydro-1H-benzo[d]azepin-2(3H)-one
CID 852174
US11203600, Example 5
CID 142476076
N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 134792414
N-(4-phenylbutyl)-N-(trifluoromethyl)acetamide
CID 176438386
2,2,2-Trifluoro-1-(1,2,4,5-tetrahydro-3H-1,5-methano-3-benzazepin-3-yl)ethan-1-one
CID 21864732
1-Methylene-3-(trifluoroacetyl)-1,2,4,5-tetrahydro-3H-3-benzoazepine
CID 42624631
1-[4-[2-(Trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 71654429
3-(2,2-Difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 91276980
N-(2-Iodophenethyl)-2,2,2-trifluoroacetamide
CID 102470805
3-(2,2,2-Trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 143603225
Ethanamine,2-phenyl, N-methyl-N-trifluoroacetyl-
CID 568991

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(7-iodo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(7-iodo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (CID 18943620) is 2,2,2-trifluoro-1-(7-iodo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(7-iodo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(7-iodo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is O=C(N1CCc2ccc(I)cc2CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(7-iodo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The InChIKey is NMCRSTJKMKHEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3INO/c13-12(14,15)11(18)17-5-3-8-1-2-10(16)7-9(8)4-6-17/h1-2,7H,3-6H2.
What are the key properties of 2,2,2-trifluoro-1-(7-iodo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
2,2,2-trifluoro-1-(7-iodo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone has a molecular weight of 369.12 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(7-iodo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is sourced from PubChem (CID 18943620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).