N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline

C17H15F3N2O4 — CID 75415547

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H15F3N2O4/c18-17(19,20)12-3-4-13(14(9-12)22(23)24)21-10-11-2-5-15-16(8-11)26-7-1-6-25-15/h2-5,8-9,21H,1,6-7,10H2
InChIKeyHOLVMKKMZARUDP-UHFFFAOYSA-N
MW368.31 g/mol
LogP4.39
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 75415547) has the molecular formula C17H15F3N2O4 and a molecular weight of 368.31 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
PubChem CID75415547
Molecular FormulaC17H15F3N2O4
Molecular Weight368.31 g/mol
Exact Mass368.10
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H15F3N2O4/c18-17(19,20)12-3-4-13(14(9-12)22(23)24)21-10-11-2-5-15-16(8-11)26-7-1-6-25-15/h2-5,8-9,21H,1,6-7,10H2
InChIKeyHOLVMKKMZARUDP-UHFFFAOYSA-N
XLogP4.39
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline (CID 75415547) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is HOLVMKKMZARUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O4/c18-17(19,20)12-3-4-13(14(9-12)22(23)24)21-10-11-2-5-15-16(8-11)26-7-1-6-25-15/h2-5,8-9,21H,1,6-7,10H2.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 368.31 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 75415547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).