1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

C12H11ClF3NO — CID 161249752

IUPAC1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2cccc(Cl)c2CC1)C(F)(F)F
InChIInChI=1S/C12H11ClF3NO/c13-10-3-1-2-8-4-6-17(7-5-9(8)10)11(18)12(14,15)16/h1-3H,4-7H2
InChIKeyVBCPIQYZTSYDAP-UHFFFAOYSA-N
MW277.67 g/mol
LogP2.83
Rot. Bonds

About 1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (PubChem CID 161249752) has the molecular formula C12H11ClF3NO and a molecular weight of 277.67 g/mol. Its IUPAC name is 1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
PubChem CID161249752
Molecular FormulaC12H11ClF3NO
Molecular Weight277.67 g/mol
Exact Mass277.05
IUPAC Name1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2cccc(Cl)c2CC1)C(F)(F)F
InChIInChI=1S/C12H11ClF3NO/c13-10-3-1-2-8-4-6-17(7-5-9(8)10)11(18)12(14,15)16/h1-3H,4-7H2
InChIKeyVBCPIQYZTSYDAP-UHFFFAOYSA-N
XLogP2.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.67
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 58757109
1-[7-chloro-6-[2-(3-fluorophenyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 59787415
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
1-[7-chloro-6-(2-pyridin-3-ylethynyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 59787357
2,2,2-trifluoro-1-[6-[(2-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
CID 87119095
1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 130119745
1-(7-amino-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 11334950
1-[7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 59799070
1-[7-chloro-6-(2-pyridin-3-ylethenyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 72562242
1-[7-chloro-6-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 86624169
1-[6-[(4-tert-butylphenyl)methylamino]-7-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 86629604
1-[3-(2,6-dichlorophenyl)-3-fluoroazetidin-1-yl]-2,2,2-trifluoroethanone
CID 167334534

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (CID 161249752) is 1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is O=C(N1CCc2cccc(Cl)c2CC1)C(F)(F)F.
What is the InChIKey of 1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is VBCPIQYZTSYDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO/c13-10-3-1-2-8-4-6-17(7-5-9(8)10)11(18)12(14,15)16/h1-3H,4-7H2.
What are the key properties of 1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 277.67 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 161249752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).