N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-3-nitrobenzamide

C15H19Cl3N3O3+ — CID 6966993

IUPACN-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-3-nitrobenzamide
SMILESO=C(N[C@H]([NH+]1CCCCCC1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H18Cl3N3O3/c16-15(17,18)14(20-8-3-1-2-4-9-20)19-13(22)11-6-5-7-12(10-11)21(23)24/h5-7,10,14H,1-4,8-9H2,(H,19,22)/p+1/t14-/m1/s1
InChIKeyYYJKHFPKIRBVEV-CQSZACIVSA-O
MW395.69 g/mol
LogP2.48
Rot. Bonds4

About N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-3-nitrobenzamide

N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-3-nitrobenzamide (PubChem CID 6966993) has the molecular formula C15H19Cl3N3O3+ and a molecular weight of 395.69 g/mol. Its IUPAC name is N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-3-nitrobenzamide
PubChem CID6966993
Molecular FormulaC15H19Cl3N3O3+
Molecular Weight395.69 g/mol
Exact Mass394.05
IUPAC NameN-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-3-nitrobenzamide
SMILESO=C(N[C@H]([NH+]1CCCCCC1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H18Cl3N3O3/c16-15(17,18)14(20-8-3-1-2-4-9-20)19-13(22)11-6-5-7-12(10-11)21(23)24/h5-7,10,14H,1-4,8-9H2,(H,19,22)/p+1/t14-/m1/s1
InChIKeyYYJKHFPKIRBVEV-CQSZACIVSA-O
XLogP2.48
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.69
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-3-nitrobenzamide with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl-[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]azanium
CID 7430465
3-nitro-N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]benzamide
CID 4671205
3-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 34314741
2-cyclopropyl-2-[(3-nitrobenzoyl)amino]acetic acid
CID 62697230
3-nitro-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]benzamide
CID 3311482
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide
CID 3606641
4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2252582
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51162924
N-[(2-methylcyclopropyl)-phenylmethyl]-3-nitrobenzamide
CID 86956169
1-(3-nitrophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
CID 11109325

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-3-nitrobenzamide?
The IUPAC name of N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-3-nitrobenzamide (CID 6966993) is N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-3-nitrobenzamide?
The canonical SMILES for N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-3-nitrobenzamide is O=C(N[C@H]([NH+]1CCCCCC1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-3-nitrobenzamide?
The InChIKey is YYJKHFPKIRBVEV-CQSZACIVSA-O. The full InChI is InChI=1S/C15H18Cl3N3O3/c16-15(17,18)14(20-8-3-1-2-4-9-20)19-13(22)11-6-5-7-12(10-11)21(23)24/h5-7,10,14H,1-4,8-9H2,(H,19,22)/p+1/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-3-nitrobenzamide?
N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-3-nitrobenzamide has a molecular weight of 395.69 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-3-nitrobenzamide is sourced from PubChem (CID 6966993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).