7-(1-amino-3,3,3-trifluoropropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C13H15F3N2O — CID 43165286

IUPAC7-(1-amino-3,3,3-trifluoropropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESNC(CC(F)(F)F)c1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)7-10(17)8-4-5-11-9(6-8)2-1-3-12(19)18-11/h4-6,10H,1-3,7,17H2,(H,18,19)
InChIKeyLPDUZTAADQHMNV-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.91
Rot. Bonds2

About 7-(1-amino-3,3,3-trifluoropropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-(1-amino-3,3,3-trifluoropropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 43165286) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 7-(1-amino-3,3,3-trifluoropropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-(1-amino-3,3,3-trifluoropropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID43165286
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name7-(1-amino-3,3,3-trifluoropropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESNC(CC(F)(F)F)c1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)7-10(17)8-4-5-11-9(6-8)2-1-3-12(19)18-11/h4-6,10H,1-3,7,17H2,(H,18,19)
InChIKeyLPDUZTAADQHMNV-UHFFFAOYSA-N
XLogP2.91
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

7-[(1R)-1-aminoethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82759360
7-[1-amino-2-(1-methoxycyclobutyl)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103556136
7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103210715
5-amino-3-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)pentanoic acid
CID 62942189
7-[amino(cyclopentyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43342875
7-[amino-(4-chlorophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43342872
7-[amino-(2-fluorophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43342867
7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61098978
6-(1-amino-2-cyclopentylethyl)-3,4-dihydro-1H-quinolin-2-one
CID 43826244
7-[amino-(5-chlorothiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 62277824
6-(diaminomethyl)-3,4-dihydro-1H-quinolin-2-one
CID 116939160
7-(1-chloro-2,2-dimethylbutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 62678275

Frequently Asked Questions

What is the IUPAC name of 7-(1-amino-3,3,3-trifluoropropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-(1-amino-3,3,3-trifluoropropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 43165286) is 7-(1-amino-3,3,3-trifluoropropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-(1-amino-3,3,3-trifluoropropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-(1-amino-3,3,3-trifluoropropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is NC(CC(F)(F)F)c1ccc2c(c1)CCCC(=O)N2.
What is the InChIKey of 7-(1-amino-3,3,3-trifluoropropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is LPDUZTAADQHMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c14-13(15,16)7-10(17)8-4-5-11-9(6-8)2-1-3-12(19)18-11/h4-6,10H,1-3,7,17H2,(H,18,19).
What are the key properties of 7-(1-amino-3,3,3-trifluoropropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-(1-amino-3,3,3-trifluoropropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 272.27 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-amino-3,3,3-trifluoropropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 43165286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).