4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide

C15H13F2N3O3 — CID 27797309

IUPAC4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide
SMILESC[C@@H](NC(=O)c1ccc(N)c([N+](=O)[O-])c1)c1ccc(F)cc1F
InChIInChI=1S/C15H13F2N3O3/c1-8(11-4-3-10(16)7-12(11)17)19-15(21)9-2-5-13(18)14(6-9)20(22)23/h2-8H,18H2,1H3,(H,19,21)/t8-/m1/s1
InChIKeyJDVZWLNVPMJGBV-MRVPVSSYSA-N
MW321.28 g/mol
LogP2.95
Rot. Bonds4

About 4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide

4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide (PubChem CID 27797309) has the molecular formula C15H13F2N3O3 and a molecular weight of 321.28 g/mol. Its IUPAC name is 4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide
PubChem CID27797309
Molecular FormulaC15H13F2N3O3
Molecular Weight321.28 g/mol
Exact Mass321.09
IUPAC Name4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide
SMILESC[C@@H](NC(=O)c1ccc(N)c([N+](=O)[O-])c1)c1ccc(F)cc1F
InChIInChI=1S/C15H13F2N3O3/c1-8(11-4-3-10(16)7-12(11)17)19-15(21)9-2-5-13(18)14(6-9)20(22)23/h2-8H,18H2,1H3,(H,19,21)/t8-/m1/s1
InChIKeyJDVZWLNVPMJGBV-MRVPVSSYSA-N
XLogP2.95
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-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

[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781463
N-[1-(2,4-difluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 51192472
N-[1-(2,4-difluorophenyl)ethyl]-5-nitrothiophene-3-carboxamide
CID 47046745
N-[1-(2,4-difluorophenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 112763866
4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide
CID 60698727
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990112
4-[2-[1-(2,4-difluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 51150331
4-amino-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitrobenzamide
CID 61355560
4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60715123
4-amino-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 62154951
4-acetamido-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide
CID 26172289
N-[1-(2,4-difluorophenyl)ethyl]-3,4-diethoxybenzamide
CID 112763849

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide (CID 27797309) is 4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide is C[C@@H](NC(=O)c1ccc(N)c([N+](=O)[O-])c1)c1ccc(F)cc1F.
What is the InChIKey of 4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide?
The InChIKey is JDVZWLNVPMJGBV-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H13F2N3O3/c1-8(11-4-3-10(16)7-12(11)17)19-15(21)9-2-5-13(18)14(6-9)20(22)23/h2-8H,18H2,1H3,(H,19,21)/t8-/m1/s1.
What are the key properties of 4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide?
4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide has a molecular weight of 321.28 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 27797309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).