2,2,2-trifluoro-1-(5-methylidene-7-nitro-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone

C13H11F3N2O3 — CID 59621128

IUPAC2,2,2-trifluoro-1-(5-methylidene-7-nitro-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone
SMILESC=C1CN(C(=O)C(F)(F)F)CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H11F3N2O3/c1-8-7-17(12(19)13(14,15)16)5-4-9-2-3-10(18(20)21)6-11(8)9/h2-3,6H,1,4-5,7H2
InChIKeyIATUNJUERCMEIX-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.56
Rot. Bonds1

About 2,2,2-trifluoro-1-(5-methylidene-7-nitro-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone

2,2,2-trifluoro-1-(5-methylidene-7-nitro-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone (PubChem CID 59621128) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(5-methylidene-7-nitro-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(5-methylidene-7-nitro-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone
PubChem CID59621128
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name2,2,2-trifluoro-1-(5-methylidene-7-nitro-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone
SMILESC=C1CN(C(=O)C(F)(F)F)CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H11F3N2O3/c1-8-7-17(12(19)13(14,15)16)5-4-9-2-3-10(18(20)21)6-11(8)9/h2-3,6H,1,4-5,7H2
InChIKeyIATUNJUERCMEIX-UHFFFAOYSA-N
XLogP2.56
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
1-(7-amino-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone;1-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 161190936
4-(7-nitro-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enoic acid
CID 77022800
2,2,2-trifluoro-1-(4-nitro-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)ethanone
CID 86596189
5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione
CID 108543719
methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 22219595
7-nitro-2-[2-(sulfanylmethyl)prop-2-enyl]-3,4-dihydroisoquinolin-1-one
CID 103073993
N-[6-nitro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]acetamide
CID 165113925
(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 136513963
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
1-[7-[(dimethylamino)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 86604290

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(5-methylidene-7-nitro-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(5-methylidene-7-nitro-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone (CID 59621128) is 2,2,2-trifluoro-1-(5-methylidene-7-nitro-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(5-methylidene-7-nitro-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(5-methylidene-7-nitro-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone is C=C1CN(C(=O)C(F)(F)F)CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2,2,2-trifluoro-1-(5-methylidene-7-nitro-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone?
The InChIKey is IATUNJUERCMEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-8-7-17(12(19)13(14,15)16)5-4-9-2-3-10(18(20)21)6-11(8)9/h2-3,6H,1,4-5,7H2.
What are the key properties of 2,2,2-trifluoro-1-(5-methylidene-7-nitro-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone?
2,2,2-trifluoro-1-(5-methylidene-7-nitro-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone has a molecular weight of 300.24 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(5-methylidene-7-nitro-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone is sourced from PubChem (CID 59621128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).