7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C14H15ClF3NO2 — CID 103210715

IUPAC7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(C(Cl)COCC(F)(F)F)ccc2N1
InChIInChI=1S/C14H15ClF3NO2/c15-11(7-21-8-14(16,17)18)9-4-5-12-10(6-9)2-1-3-13(20)19-12/h4-6,11H,1-3,7-8H2,(H,19,20)
InChIKeyLVTANEPUMMFZIW-UHFFFAOYSA-N
MW321.73 g/mol
LogP3.82
Rot. Bonds4

About 7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103210715) has the molecular formula C14H15ClF3NO2 and a molecular weight of 321.73 g/mol. Its IUPAC name is 7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103210715
Molecular FormulaC14H15ClF3NO2
Molecular Weight321.73 g/mol
Exact Mass321.07
IUPAC Name7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(C(Cl)COCC(F)(F)F)ccc2N1
InChIInChI=1S/C14H15ClF3NO2/c15-11(7-21-8-14(16,17)18)9-4-5-12-10(6-9)2-1-3-13(20)19-12/h4-6,11H,1-3,7-8H2,(H,19,20)
InChIKeyLVTANEPUMMFZIW-UHFFFAOYSA-N
XLogP3.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 53.82
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

7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61086465
7-(1-amino-3,3,3-trifluoropropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43165286
7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 103211141
7-(1-chloro-2,2-dimethylbutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 62678275
7-[chloro(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61086259
6-(1-chloro-3-cyclohexylpropyl)-3,4-dihydro-1H-quinolin-2-one
CID 63433506
7-[(1R)-1-aminoethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82759360
7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61098978
7-(1-chloro-2-cyclopropylpropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 83148962
5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-1,3-dihydroindol-2-one
CID 103207061
1-(2,3-dihydro-1H-inden-5-yl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207092
7-[amino-(4-chlorophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43342872

Frequently Asked Questions

What is the IUPAC name of 7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103210715) is 7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1CCCc2cc(C(Cl)COCC(F)(F)F)ccc2N1.
What is the InChIKey of 7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is LVTANEPUMMFZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NO2/c15-11(7-21-8-14(16,17)18)9-4-5-12-10(6-9)2-1-3-13(20)19-12/h4-6,11H,1-3,7-8H2,(H,19,20).
What are the key properties of 7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 321.73 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103210715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).