1-[7-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

C13H13ClF3NO — CID 59027953

IUPAC1-[7-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ccc(CCl)cc2CC1)C(F)(F)F
InChIInChI=1S/C13H13ClF3NO/c14-8-9-1-2-10-3-5-18(6-4-11(10)7-9)12(19)13(15,16)17/h1-2,7H,3-6,8H2
InChIKeyQOSDZLMRENIMMQ-UHFFFAOYSA-N
MW291.70 g/mol
LogP2.91
Rot. Bonds1

About 1-[7-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

1-[7-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 59027953) has the molecular formula C13H13ClF3NO and a molecular weight of 291.70 g/mol. Its IUPAC name is 1-[7-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[7-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
PubChem CID59027953
Molecular FormulaC13H13ClF3NO
Molecular Weight291.70 g/mol
Exact Mass291.06
IUPAC Name1-[7-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ccc(CCl)cc2CC1)C(F)(F)F
InChIInChI=1S/C13H13ClF3NO/c14-8-9-1-2-10-3-5-18(6-4-11(10)7-9)12(19)13(15,16)17/h1-2,7H,3-6,8H2
InChIKeyQOSDZLMRENIMMQ-UHFFFAOYSA-N
XLogP2.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Methylene-3-(trifluoroacetyl)-1,2,4,5-tetrahydro-3H-3-benzoazepine
CID 42624631
5-chloro-N-(2-phenylethyl)-N-(trifluoromethyl)pentanamide
CID 176438333
Mefenorex N-TFA
CID 91753861
2,2,2-Trifluoro-1-(7-iodo-1,2,4,5-tetrahydrobenzo[d]azepin-3-yl)ethanone
CID 18943620
2,2,2-Trifluoro-1-(6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 21021783
1-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2,2,2-trifluoroethanone
CID 21887139
5-Chloro-1-[3-(trifluoroacetyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl]-1-pentanone
CID 21887301
N-trifluoroacetyl-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 22292806
N-trifluoroacetyl-8-chloro-1-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 22292812
1-(4-(4-Chloromethyl-phenyl)-piperidin-1-yl)-2,2,2-trifluoro-ethanone
CID 49761011
1-[7-(Aminomethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 58277811
2-chloro-1-[3-(trifluoroacetyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl]ethanone
CID 59239839

Frequently Asked Questions

What is the IUPAC name of 1-[7-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[7-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (CID 59027953) is 1-[7-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[7-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[7-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is O=C(N1CCc2ccc(CCl)cc2CC1)C(F)(F)F.
What is the InChIKey of 1-[7-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is QOSDZLMRENIMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO/c14-8-9-1-2-10-3-5-18(6-4-11(10)7-9)12(19)13(15,16)17/h1-2,7H,3-6,8H2.
What are the key properties of 1-[7-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
1-[7-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 291.70 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 59027953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).