1H-azepine;1-[2-nitro-4-(trifluoromethyl)phenyl]azepane

C19H22F3N3O2 — CID 158288495

IUPAC1H-azepine;1-[2-nitro-4-(trifluoromethyl)phenyl]azepane
SMILESC1=CC=CNC=C1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCCCC1
InChIInChI=1S/C13H15F3N2O2.C6H7N/c14-13(15,16)10-5-6-11(12(9-10)18(19)20)17-7-3-1-2-4-8-17;1-2-4-6-7-5-3-1/h5-6,9H,1-4,7-8H2;1-7H
InChIKeyGLBNOBYLLXHZFU-UHFFFAOYSA-N
MW381.40 g/mol
LogP5.17
Rot. Bonds2

About 1H-azepine;1-[2-nitro-4-(trifluoromethyl)phenyl]azepane

1H-azepine;1-[2-nitro-4-(trifluoromethyl)phenyl]azepane (PubChem CID 158288495) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is 1H-azepine;1-[2-nitro-4-(trifluoromethyl)phenyl]azepane.

Molecular Properties

Compound Name1H-azepine;1-[2-nitro-4-(trifluoromethyl)phenyl]azepane
PubChem CID158288495
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Name1H-azepine;1-[2-nitro-4-(trifluoromethyl)phenyl]azepane
SMILESC1=CC=CNC=C1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCCCC1
InChIInChI=1S/C13H15F3N2O2.C6H7N/c14-13(15,16)10-5-6-11(12(9-10)18(19)20)17-7-3-1-2-4-8-17;1-2-4-6-7-5-3-1/h5-6,9H,1-4,7-8H2;1-7H
InChIKeyGLBNOBYLLXHZFU-UHFFFAOYSA-N
XLogP5.17
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.40
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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1-[2-nitro-5-(trifluoromethyl)phenyl]pyrrolidine
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1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium
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3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine
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2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile
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CID 7225561

Frequently Asked Questions

What is the IUPAC name of 1H-azepine;1-[2-nitro-4-(trifluoromethyl)phenyl]azepane?
The IUPAC name of 1H-azepine;1-[2-nitro-4-(trifluoromethyl)phenyl]azepane (CID 158288495) is 1H-azepine;1-[2-nitro-4-(trifluoromethyl)phenyl]azepane.
What is the SMILES notation for 1H-azepine;1-[2-nitro-4-(trifluoromethyl)phenyl]azepane?
The canonical SMILES for 1H-azepine;1-[2-nitro-4-(trifluoromethyl)phenyl]azepane is C1=CC=CNC=C1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCCCC1.
What is the InChIKey of 1H-azepine;1-[2-nitro-4-(trifluoromethyl)phenyl]azepane?
The InChIKey is GLBNOBYLLXHZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2.C6H7N/c14-13(15,16)10-5-6-11(12(9-10)18(19)20)17-7-3-1-2-4-8-17;1-2-4-6-7-5-3-1/h5-6,9H,1-4,7-8H2;1-7H.
What are the key properties of 1H-azepine;1-[2-nitro-4-(trifluoromethyl)phenyl]azepane?
1H-azepine;1-[2-nitro-4-(trifluoromethyl)phenyl]azepane has a molecular weight of 381.40 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;1-[2-nitro-4-(trifluoromethyl)phenyl]azepane is sourced from PubChem (CID 158288495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).